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

C24H21ClN2O3 — CID 2159947

IUPAC(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-2-30-19-11-8-17(9-12-19)24(29)27-15-22(28)26-21-13-10-18(25)14-20(21)23(27)16-6-4-3-5-7-16/h3-14,23H,2,15H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyJWXCOSWPQONDFU-QHCPKHFHSA-N
MW420.90 g/mol
LogP4.92
Rot. Bonds4

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

(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159947) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159947
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-2-30-19-11-8-17(9-12-19)24(29)27-15-22(28)26-21-13-10-18(25)14-20(21)23(27)16-6-4-3-5-7-16/h3-14,23H,2,15H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyJWXCOSWPQONDFU-QHCPKHFHSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994682
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
8-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994660
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
4-[(5R)-7-chloro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 6990444
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 43949921
(5S)-7-chloro-5-phenyl-4-[(2S)-2-phenylbutanoyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159840
4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4571092

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159947) is (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is JWXCOSWPQONDFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-2-30-19-11-8-17(9-12-19)24(29)27-15-22(28)26-21-13-10-18(25)14-20(21)23(27)16-6-4-3-5-7-16/h3-14,23H,2,15H2,1H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 420.90 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).