7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H18Cl2N2O9 — CID 67919374

IUPAC7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIInChI=1S/C15H10Cl2N2O2.C6H8O7/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,15,21H,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVUVOCIHYQVKCSS-UHFFFAOYSA-N
MW513.29 g/mol
LogP1.85
Rot. Bonds6

About 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 67919374) has the molecular formula C21H18Cl2N2O9 and a molecular weight of 513.29 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID67919374
Molecular FormulaC21H18Cl2N2O9
Molecular Weight513.29 g/mol
Exact Mass512.04
IUPAC Name7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIInChI=1S/C15H10Cl2N2O2.C6H8O7/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,15,21H,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVUVOCIHYQVKCSS-UHFFFAOYSA-N
XLogP1.85
TPSA193.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.29
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxazepam glucuronide
CID 160870
Lorazepam glucuronide
CID 62966
Oxazepam succinate
CID 36754
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(o-chlorophenyl)-3-(2,3-dihydroxypropoxy)-
CID 41699
2h-1,4-benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hemisuccinyloxy-5-phenyl-, dimethylaminoethanol salt
CID 85985
CID 90674977
CID 90674977
Lorazepam hemisuccinate
CID 62967
Oxazepam hemisuccinate, (+)-
CID 644114
Oxazepam hemisuccinate, (-)-
CID 644115
(2S,3S,4S,5R)-6-[[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18655260
Sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid
CID 3083820
(2S,3S,4S,5R)-6-[(7-Chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10073073

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 67919374) is 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VUVOCIHYQVKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2.C6H8O7/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,15,21H,(H,18,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 513.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 67919374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).