3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

C15H16FN3O2 — CID 108543283

IUPAC3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2
InChIKeyCSNNARLEHVYOSM-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.41
Rot. Bonds2

About 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543283) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543283
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H16FN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2
InChIKeyCSNNARLEHVYOSM-UHFFFAOYSA-N
XLogP1.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
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-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 112815473
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543283) is 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is CSNNARLEHVYOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2.
What are the key properties of 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 289.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).