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

C19H22F2N2O — CID 4300406

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(F)cc2)N2CCCNCC2)cc1F
InChIInChI=1S/C19H22F2N2O/c1-24-18-8-5-15(13-17(18)21)19(14-3-6-16(20)7-4-14)23-11-2-9-22-10-12-23/h3-8,13,19,22H,2,9-12H2,1H3
InChIKeyKONAJNGSMASSSV-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.36
Rot. Bonds4

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

1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 4300406) has the molecular formula C19H22F2N2O and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID4300406
Molecular FormulaC19H22F2N2O
Molecular Weight332.39 g/mol
Exact Mass332.17
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(F)cc2)N2CCCNCC2)cc1F
InChIInChI=1S/C19H22F2N2O/c1-24-18-8-5-15(13-17(18)21)19(14-3-6-16(20)7-4-14)23-11-2-9-22-10-12-23/h3-8,13,19,22H,2,9-12H2,1H3
InChIKeyKONAJNGSMASSSV-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3435516
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (CID 4300406) is 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc(F)cc2)N2CCCNCC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is KONAJNGSMASSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O/c1-24-18-8-5-15(13-17(18)21)19(14-3-6-16(20)7-4-14)23-11-2-9-22-10-12-23/h3-8,13,19,22H,2,9-12H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 332.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4300406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).