(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H17ClN2O2 — CID 92717425

IUPAC(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12-10-18(23)20-15-4-2-3-5-16(15)21(12)11-17(22)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyJDXHEQAFWUTWLC-LBPRGKRZSA-N
MW328.80 g/mol
LogP3.76
Rot. Bonds3

About (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 92717425) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID92717425
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12-10-18(23)20-15-4-2-3-5-16(15)21(12)11-17(22)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyJDXHEQAFWUTWLC-LBPRGKRZSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
(4R)-5-(4-chlorophenyl)sulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 6976078
(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636552
(4R)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636547
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11920730
N-[(2S,4S)-1-[2-(4-chlorophenyl)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 97182675
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
CID 8598709
4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7774495
(4S)-N,4-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 6934559
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 92717425) is (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JDXHEQAFWUTWLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12-10-18(23)20-15-4-2-3-5-16(15)21(12)11-17(22)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 328.80 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 92717425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).