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

C18H17FN2O2 — CID 756224

IUPAC(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C18H17FN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyBTYSDYGENRNTRN-SFHVURJKSA-N
MW312.34 g/mol
LogP3.11
Rot. Bonds2

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

(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 756224) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID756224
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C18H17FN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyBTYSDYGENRNTRN-SFHVURJKSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756230
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756226
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
(5R)-4-(cyclohexanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050723
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-7-fluoro-5-phenyl-4-(3-phenylprop-2-enoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7025776
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4099697
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-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 756224) is (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(=O)N1CC(=O)Nc2ccc(F)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is BTYSDYGENRNTRN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 312.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 756224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).