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

C14H16FN3O — CID 78860879

IUPAC2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
SMILESN#CCN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H16FN3O/c15-13-4-1-3-12(11-13)14(19)18-7-2-6-17(8-5-16)9-10-18/h1,3-4,11H,2,6-10H2
InChIKeyAAUNMLUIHADJIE-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.50
Rot. Bonds2

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

2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile (PubChem CID 78860879) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
PubChem CID78860879
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
SMILESN#CCN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H16FN3O/c15-13-4-1-3-12(11-13)14(19)18-7-2-6-17(8-5-16)9-10-18/h1,3-4,11H,2,6-10H2
InChIKeyAAUNMLUIHADJIE-UHFFFAOYSA-N
XLogP1.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile (CID 78860879) is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile is N#CCN1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile?
The InChIKey is AAUNMLUIHADJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-13-4-1-3-12(11-13)14(19)18-7-2-6-17(8-5-16)9-10-18/h1,3-4,11H,2,6-10H2.
What are the key properties of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile?
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile is sourced from PubChem (CID 78860879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).