(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C18H17FN2O2 — CID 756173

IUPAC(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(C)cc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c1-11-3-8-16-15(9-11)18(13-4-6-14(19)7-5-13)21(12(2)22)10-17(23)20-16/h3-9,18H,10H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyXVIDEPYHBBFUDC-GOSISDBHSA-N
MW312.34 g/mol
LogP3.02
Rot. Bonds1

About (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 756173) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID756173
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(C)cc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c1-11-3-8-16-15(9-11)18(13-4-6-14(19)7-5-13)21(12(2)22)10-17(23)20-16/h3-9,18H,10H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyXVIDEPYHBBFUDC-GOSISDBHSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2057674
4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080775
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576
(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159627
4-(3-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5080772
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159477
(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159493
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159464

Frequently Asked Questions

What is the IUPAC name of (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 756173) is (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(=O)N1CC(=O)Nc2ccc(C)cc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XVIDEPYHBBFUDC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-3-8-16-15(9-11)18(13-4-6-14(19)7-5-13)21(12(2)22)10-17(23)20-16/h3-9,18H,10H2,1-2H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 312.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-acetyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 756173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).