4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H18ClFN2O2 — CID 4098363

IUPAC4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O2/c1-2-3-18(25)23-11-17(24)22-16-9-6-13(20)10-15(16)19(23)12-4-7-14(21)8-5-12/h4-10,19H,2-3,11H2,1H3,(H,22,24)
InChIKeyUCHOISFDAIFAAD-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.15
Rot. Bonds3

About 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4098363) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4098363
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O2/c1-2-3-18(25)23-11-17(24)22-16-9-6-13(20)10-15(16)19(23)12-4-7-14(21)8-5-12/h4-10,19H,2-3,11H2,1H3,(H,22,24)
InChIKeyUCHOISFDAIFAAD-UHFFFAOYSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160084
(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159834
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050607
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
(5R)-4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160059

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4098363) is 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1.
What is the InChIKey of 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is UCHOISFDAIFAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-2-3-18(25)23-11-17(24)22-16-9-6-13(20)10-15(16)19(23)12-4-7-14(21)8-5-12/h4-10,19H,2-3,11H2,1H3,(H,22,24).
What are the key properties of 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 360.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4098363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).