(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H12BrClN2O — CID 1372514

IUPAC(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C16H12BrClN2O/c1-9-16(21)20-14-7-6-10(17)8-12(14)15(19-9)11-4-2-3-5-13(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBDNYCYNGFJHZGR-VIFPVBQESA-N
MW363.64 g/mol
LogP4.28
Rot. Bonds1

About (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 1372514) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID1372514
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C16H12BrClN2O/c1-9-16(21)20-14-7-6-10(17)8-12(14)15(19-9)11-4-2-3-5-13(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBDNYCYNGFJHZGR-VIFPVBQESA-N
XLogP4.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 600077
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 170380318
5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
5-(2-chlorophenyl)-3,7-dimethyl-2-methylidene-1,3-dihydro-1,4-benzodiazepine
CID 143870470
potassium;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;hydride
CID 175366173
acetic acid;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23617880
7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
CID 171509460
7-chloro-5-(2-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 21151727
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 1372514) is (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is C[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.
What is the InChIKey of (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BDNYCYNGFJHZGR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12BrClN2O/c1-9-16(21)20-14-7-6-10(17)8-12(14)15(19-9)11-4-2-3-5-13(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 363.64 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 1372514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).