3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid

C24H19ClN2O3 — CID 19098002

IUPAC3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid
SMILESCN1C(=O)C(Cc2ccccc2)N=C(c2ccccc2)c2cc(Cl)c(C(=O)O)cc21
InChIInChI=1S/C24H19ClN2O3/c1-27-21-14-17(24(29)30)19(25)13-18(21)22(16-10-6-3-7-11-16)26-20(23(27)28)12-15-8-4-2-5-9-15/h2-11,13-14,20H,12H2,1H3,(H,29,30)
InChIKeyUYGQJKOPQCJZCA-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.46
Rot. Bonds4

About 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid

3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 19098002) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid
PubChem CID19098002
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid
SMILESCN1C(=O)C(Cc2ccccc2)N=C(c2ccccc2)c2cc(Cl)c(C(=O)O)cc21
InChIInChI=1S/C24H19ClN2O3/c1-27-21-14-17(24(29)30)19(25)13-18(21)22(16-10-6-3-7-11-16)26-20(23(27)28)12-15-8-4-2-5-9-15/h2-11,13-14,20H,12H2,1H3,(H,29,30)
InChIKeyUYGQJKOPQCJZCA-UHFFFAOYSA-N
XLogP4.46
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69459044
4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
CID 54456369
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69462376
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69156195
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid (CID 19098002) is 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid is CN1C(=O)C(Cc2ccccc2)N=C(c2ccccc2)c2cc(Cl)c(C(=O)O)cc21.
What is the InChIKey of 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is UYGQJKOPQCJZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-27-21-14-17(24(29)30)19(25)13-18(21)22(16-10-6-3-7-11-16)26-20(23(27)28)12-15-8-4-2-5-9-15/h2-11,13-14,20H,12H2,1H3,(H,29,30).
What are the key properties of 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid?
3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 418.88 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 19098002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).