(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20BrFN2O3 — CID 2159729

IUPAC(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyWEJSRCIFCXCOOD-DEOSSOPVSA-N
MW483.34 g/mol
LogP4.71
Rot. Bonds4

About (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159729) has the molecular formula C24H20BrFN2O3 and a molecular weight of 483.34 g/mol. Its IUPAC name is (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159729
Molecular FormulaC24H20BrFN2O3
Molecular Weight483.34 g/mol
Exact Mass482.06
IUPAC Name(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyWEJSRCIFCXCOOD-DEOSSOPVSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576
(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159812
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576
(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-(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-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159809
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159729) is (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WEJSRCIFCXCOOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 483.34 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).