(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H16BrClN2O2 — CID 1373188

IUPAC(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H16BrClN2O2/c23-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)26(13-20(27)25-19)22(28)15-7-4-8-17(24)11-15/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1
InChIKeyMJYGHARIPOFSGG-OAQYLSRUSA-N
MW455.74 g/mol
LogP5.29
Rot. Bonds2

About (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 1373188) has the molecular formula C22H16BrClN2O2 and a molecular weight of 455.74 g/mol. Its IUPAC name is (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID1373188
Molecular FormulaC22H16BrClN2O2
Molecular Weight455.74 g/mol
Exact Mass454.01
IUPAC Name(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H16BrClN2O2/c23-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)26(13-20(27)25-19)22(28)15-7-4-8-17(24)11-15/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1
InChIKeyMJYGHARIPOFSGG-OAQYLSRUSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5R)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046166
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046169

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 1373188) is (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MJYGHARIPOFSGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16BrClN2O2/c23-16-9-10-19-18(12-16)21(14-5-2-1-3-6-14)26(13-20(27)25-19)22(28)15-7-4-8-17(24)11-15/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1.
What are the key properties of (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 455.74 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 1373188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).