[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C20H23FN2O — CID 134045304

IUPAC[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H23FN2O/c1-16-5-2-7-18(13-16)20(24)23-10-4-9-22(11-12-23)15-17-6-3-8-19(21)14-17/h2-3,5-8,13-14H,4,9-12,15H2,1H3
InChIKeyJRYZRTKIMYLOKR-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.48
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 134045304) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID134045304
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H23FN2O/c1-16-5-2-7-18(13-16)20(24)23-10-4-9-22(11-12-23)15-17-6-3-8-19(21)14-17/h2-3,5-8,13-14H,4,9-12,15H2,1H3
InChIKeyJRYZRTKIMYLOKR-UHFFFAOYSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)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-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 91839385
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527766
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 134045304) is [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JRYZRTKIMYLOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-16-5-2-7-18(13-16)20(24)23-10-4-9-22(11-12-23)15-17-6-3-8-19(21)14-17/h2-3,5-8,13-14H,4,9-12,15H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 326.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 134045304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).