3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one

C14H19FN2O2 — CID 60763102

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(CNC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-19-13-6-5-10(8-11(13)15)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyGDGQKQWISBBZTP-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.59
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one

3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one (PubChem CID 60763102) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
PubChem CID60763102
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(CNC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-19-13-6-5-10(8-11(13)15)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyGDGQKQWISBBZTP-UHFFFAOYSA-N
XLogP1.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one (CID 60763102) is 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one is COc1ccc(CNC2CCCCNC2=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one?
The InChIKey is GDGQKQWISBBZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-19-13-6-5-10(8-11(13)15)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one?
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 60763102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).