(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C17H16ClFN2O — CID 26741923

IUPAC(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)c2ccccc2N1
InChIInChI=1S/C17H16ClFN2O/c1-11-9-17(22)21(16-8-3-2-7-15(16)20-11)10-12-13(18)5-4-6-14(12)19/h2-8,11,20H,9-10H2,1H3/t11-/m0/s1
InChIKeyGUJYNDMURIHLGE-NSHDSACASA-N
MW318.78 g/mol
LogP4.22
Rot. Bonds2

About (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 26741923) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID26741923
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC Name(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)c2ccccc2N1
InChIInChI=1S/C17H16ClFN2O/c1-11-9-17(22)21(16-8-3-2-7-15(16)20-11)10-12-13(18)5-4-6-14(12)19/h2-8,11,20H,9-10H2,1H3/t11-/m0/s1
InChIKeyGUJYNDMURIHLGE-NSHDSACASA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one with MolForge

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316
1-[(2,6-dichlorophenyl)methyl]-3,4-dihydroquinoxalin-2-one
CID 62874448
(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 92736534
5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71671010
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199924
1-benzyl-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 42897610
6-fluoro-2,5-dimethyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 84621079
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
1-[(2-chloro-6-fluorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 64843935
6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
CID 64881245
(2-chloro-6-fluorophenyl)methyl-[[(3R)-2,5-dioxo-3-phenylpyrrolidin-1-yl]methyl]-methylazanium
CID 9244103

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 26741923) is (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is C[C@H]1CC(=O)N(Cc2c(F)cccc2Cl)c2ccccc2N1.
What is the InChIKey of (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is GUJYNDMURIHLGE-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClFN2O/c1-11-9-17(22)21(16-8-3-2-7-15(16)20-11)10-12-13(18)5-4-6-14(12)19/h2-8,11,20H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 318.78 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 26741923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).