3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one

C20H23FN2O2 — CID 11267874

IUPAC3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H23FN2O2/c21-18-6-2-1-5-16(18)14-25-17-10-8-15(9-11-17)13-23-19-7-3-4-12-22-20(19)24/h1-2,5-6,8-11,19,23H,3-4,7,12-14H2,(H,22,24)
InChIKeyLKSXDAMMQVFAAN-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.16
Rot. Bonds6

About 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one

3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one (PubChem CID 11267874) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
PubChem CID11267874
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H23FN2O2/c21-18-6-2-1-5-16(18)14-25-17-10-8-15(9-11-17)13-23-19-7-3-4-12-22-20(19)24/h1-2,5-6,8-11,19,23H,3-4,7,12-14H2,(H,22,24)
InChIKeyLKSXDAMMQVFAAN-UHFFFAOYSA-N
XLogP3.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one with MolForge

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Related Compounds

3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
CID 56797273
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one
CID 94531015
3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
CID 11371753
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
(4R)-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060530
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one (CID 11267874) is 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one?
The InChIKey is LKSXDAMMQVFAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-18-6-2-1-5-16(18)14-25-17-10-8-15(9-11-17)13-23-19-7-3-4-12-22-20(19)24/h1-2,5-6,8-11,19,23H,3-4,7,12-14H2,(H,22,24).
What are the key properties of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one?
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one has a molecular weight of 342.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 11267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).