(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone

C21H25FN2O2 — CID 78850559

IUPAC(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(OCCN2CCCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O2/c1-17-5-2-8-20(15-17)26-14-13-23-9-4-10-24(12-11-23)21(25)18-6-3-7-19(22)16-18/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyRFOFDRLQGWGXAL-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.36
Rot. Bonds5

About (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone

(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78850559) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID78850559
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(OCCN2CCCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H25FN2O2/c1-17-5-2-8-20(15-17)26-14-13-23-9-4-10-24(12-11-23)21(25)18-6-3-7-19(22)16-18/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyRFOFDRLQGWGXAL-UHFFFAOYSA-N
XLogP3.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone 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-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
(3,5-dimethoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 35147974
(3-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 111439517
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone (CID 78850559) is (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(OCCN2CCCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RFOFDRLQGWGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-17-5-2-8-20(15-17)26-14-13-23-9-4-10-24(12-11-23)21(25)18-6-3-7-19(22)16-18/h2-3,5-8,15-16H,4,9-14H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 356.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78850559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).