Cas no 144400-96-4 (2H-1,5-Benzodiazepin-2-one,5,5'-(1,3-dioxo-1,3-propanediyl)bis[1,3,4,5-tetrahydro-4-methyl- (9CI))
144400-96-4 structure
Product Name:2H-1,5-Benzodiazepin-2-one,5,5'-(1,3-dioxo-1,3-propanediyl)bis[1,3,4,5-tetrahydro-4-methyl- (9CI)
CAS No:144400-96-4
MF:C23H24N4O4
MW:420.461065292358
CID:188291
PubChem ID:3072828
Update Time:2025-04-19
2H-1,5-Benzodiazepin-2-one,5,5'-(1,3-dioxo-1,3-propanediyl)bis[1,3,4,5-tetrahydro-4-methyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,3-bis(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propane-1,3-dione
- 2H-1,5-Benzodiazepin-2-one, 5,5'-(1,3-dioxo-1,3-propanediyl)bis(1,3,4,5-tetrahydro-4-methyl-
- 5,5'-(1,3-Dioxo-1,3-propanediyl)bis(1,3,4,5-tetrahydro-4-methyl-2H-1,5-benzodiazepin-2-one)
- 5,5'-(1,3-dioxopropane-1,3-diyl)bis(4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one)
- 1,3-bis(3-methyl-5-oxo-2,6-diazabicyclo[5.4.0]undeca-7,9,11-trien-2-yl )propane-1,3-dione
- 144400-96-4
- 1,3-Bis(4-hydroxy-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)propane-1,3-dione
- DTXSID70932304
- 2H-1,5-Benzodiazepin-2-one,5,5'-(1,3-dioxo-1,3-propanediyl)bis[1,3,4,5-tetrahydro-4-methyl- (9CI)
-
- Inchi： 1S/C23H24N4O4/c1-14-11-20(28)24-16-7-3-5-9-18(16)26(14)22(30)13-23(31)27-15(2)12-21(29)25-17-8-4-6-10-19(17)27/h3-10,14-15H,11-13H2,1-2H3,(H,24,28)(H,25,29)
- InChI Key： WFNOUKDAZDWWSU-UHFFFAOYSA-N
- SMILES： O=C(CC(N1C2C=CC=CC=2NC(CC1C)=O)=O)N1C2C=CC=CC=2NC(CC1C)=O
Computed Properties
- Exact Mass: 420.17992
- Monoisotopic Mass: 420.17975526g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- Rotatable Bond Count: 2
- Complexity: 681
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 98.8?2
Experimental Properties
- PSA: 98.82
2H-1,5-Benzodiazepin-2-one,5,5'-(1,3-dioxo-1,3-propanediyl)bis[1,3,4,5-tetrahydro-4-methyl- (9CI) Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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