1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane

C19H23FN2O — CID 3603710

IUPAC1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1C(c1cccc(F)c1)N1CCCNCC1
InChIInChI=1S/C19H23FN2O/c1-23-18-9-3-2-8-17(18)19(15-6-4-7-16(20)14-15)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3
InChIKeyCAUBGBZVRRBFNT-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.22
Rot. Bonds4

About 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane

1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3603710) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3603710
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1C(c1cccc(F)c1)N1CCCNCC1
InChIInChI=1S/C19H23FN2O/c1-23-18-9-3-2-8-17(18)19(15-6-4-7-16(20)14-15)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3
InChIKeyCAUBGBZVRRBFNT-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane 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-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane (CID 3603710) is 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane is COc1ccccc1C(c1cccc(F)c1)N1CCCNCC1.
What is the InChIKey of 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is CAUBGBZVRRBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O/c1-23-18-9-3-2-8-17(18)19(15-6-4-7-16(20)14-15)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 314.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3603710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).