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

C24H21BrN2O4 — CID 2159809

IUPAC(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C24H21BrN2O4/c1-30-17-9-10-18(21(13-17)31-2)24(29)27-14-22(28)26-20-11-8-16(25)12-19(20)23(27)15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyMJADWAIRAFOPFF-QHCPKHFHSA-N
MW481.35 g/mol
LogP4.65
Rot. Bonds4

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

(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159809) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159809
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C24H21BrN2O4/c1-30-17-9-10-18(21(13-17)31-2)24(29)27-14-22(28)26-20-11-8-16(25)12-19(20)23(27)15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyMJADWAIRAFOPFF-QHCPKHFHSA-N
XLogP4.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
(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
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159809) is (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c(OC)c1.
What is the InChIKey of (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MJADWAIRAFOPFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-30-17-9-10-18(21(13-17)31-2)24(29)27-14-22(28)26-20-11-8-16(25)12-19(20)23(27)15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 481.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).