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

C19H19FN2O2 — CID 756226

IUPAC(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-12(2)19(24)22-11-17(23)21-16-9-8-14(20)10-15(16)18(22)13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyHQVCMQXPJPDKIT-SFHVURJKSA-N
MW326.37 g/mol
LogP3.35
Rot. Bonds2

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

(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 756226) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID756226
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-12(2)19(24)22-11-17(23)21-16-9-8-14(20)10-15(16)18(22)13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyHQVCMQXPJPDKIT-SFHVURJKSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.35
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
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4153722
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756230
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
(5R)-4-(cyclohexanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050723
4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4099697

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 756226) is (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is HQVCMQXPJPDKIT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-12(2)19(24)22-11-17(23)21-16-9-8-14(20)10-15(16)18(22)13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 326.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).