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

C24H21BrN2O4 — CID 2046169

IUPAC(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C24H21BrN2O4/c1-30-18-10-16(11-19(13-18)31-2)24(29)27-14-22(28)26-21-9-8-17(25)12-20(21)23(27)15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyRSTZTJWFYKUMCI-QHCPKHFHSA-N
MW481.35 g/mol
LogP4.65
Rot. Bonds4

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

(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2046169) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2046169
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C24H21BrN2O4/c1-30-18-10-16(11-19(13-18)31-2)24(29)27-14-22(28)26-21-9-8-17(25)12-20(21)23(27)15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyRSTZTJWFYKUMCI-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)-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
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159809
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
(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
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2046169) is (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c1.
What is the InChIKey of (5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is RSTZTJWFYKUMCI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-30-18-10-16(11-19(13-18)31-2)24(29)27-14-22(28)26-21-9-8-17(25)12-20(21)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-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-4-(3,5-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-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2046169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).