1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

C22H23FN4O3 — CID 78850315

IUPAC1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C22H23FN4O3/c1-24-18-9-4-5-10-19(18)27(22(24)30)15-20(28)25-11-6-12-26(14-13-25)21(29)16-7-2-3-8-17(16)23/h2-5,7-10H,6,11-15H2,1H3
InChIKeyJDQWCWHDGKJQAB-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.85
Rot. Bonds3

About 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 78850315) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID78850315
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C22H23FN4O3/c1-24-18-9-4-5-10-19(18)27(22(24)30)15-20(28)25-11-6-12-26(14-13-25)21(29)16-7-2-3-8-17(16)23/h2-5,7-10H,6,11-15H2,1H3
InChIKeyJDQWCWHDGKJQAB-UHFFFAOYSA-N
XLogP1.85
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-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

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 26014846
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 78850093
4-hydroxy-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119250768
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849793
1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 51320635
2-fluoro-N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]benzamide
CID 110396250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 78850315) is 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is JDQWCWHDGKJQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-24-18-9-4-5-10-19(18)27(22(24)30)15-20(28)25-11-6-12-26(14-13-25)21(29)16-7-2-3-8-17(16)23/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 410.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 78850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).