7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H21FN2O2S — CID 23828565

IUPAC7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCCc2ccccc2)C(c2cccs2)c2cc(F)ccc2N1
InChIInChI=1S/C23H21FN2O2S/c24-17-11-12-19-18(14-17)23(20-9-5-13-29-20)26(15-21(27)25-19)22(28)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,11-14,23H,4,8,10,15H2,(H,25,27)
InChIKeyWZYFIFQTMVQYMC-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.78
Rot. Bonds5

About 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23828565) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23828565
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CCCc2ccccc2)C(c2cccs2)c2cc(F)ccc2N1
InChIInChI=1S/C23H21FN2O2S/c24-17-11-12-19-18(14-17)23(20-9-5-13-29-20)26(15-21(27)25-19)22(28)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,11-14,23H,4,8,10,15H2,(H,25,27)
InChIKeyWZYFIFQTMVQYMC-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
4-(3-cyclohexylpropanoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23931694
7-fluoro-4-[2-(3-methylphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23908558
(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159477
4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23996789
7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23875495
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
7-bromo-4-(3-fluorobenzoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23771113
7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23823234
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23933576
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23828565) is 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CCCc2ccccc2)C(c2cccs2)c2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WZYFIFQTMVQYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-17-11-12-19-18(14-17)23(20-9-5-13-29-20)26(15-21(27)25-19)22(28)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,11-14,23H,4,8,10,15H2,(H,25,27).
What are the key properties of 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 408.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(4-phenylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23828565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).