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

C24H21BrN2O2 — CID 2159785

IUPAC(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1C
InChIInChI=1S/C24H21BrN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-11-10-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyCFFZQEVXAVDOSD-QHCPKHFHSA-N
MW449.35 g/mol
LogP5.25
Rot. Bonds2

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

(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159785) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159785
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1C
InChIInChI=1S/C24H21BrN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-11-10-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyCFFZQEVXAVDOSD-QHCPKHFHSA-N
XLogP5.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535026
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(4-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134015
(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-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5R)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046166
(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046169
8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994675
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159785) is (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1C.
What is the InChIKey of (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CFFZQEVXAVDOSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-11-10-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 449.35 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).