1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one

C13H17FN2O — CID 64769011

IUPAC1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
SMILESNc1cc(F)ccc1CN1CCCCCC1=O
InChIInChI=1S/C13H17FN2O/c14-11-6-5-10(12(15)8-11)9-16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2
InChIKeyNVAYYMBVQRYTOB-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.31
Rot. Bonds2

About 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one

1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one (PubChem CID 64769011) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
PubChem CID64769011
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
SMILESNc1cc(F)ccc1CN1CCCCCC1=O
InChIInChI=1S/C13H17FN2O/c14-11-6-5-10(12(15)8-11)9-16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2
InChIKeyNVAYYMBVQRYTOB-UHFFFAOYSA-N
XLogP2.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 64770768
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
CID 55173087
5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
3-[(2-amino-4-fluorophenyl)methyl]-1-methylimidazolidine-2,4-dione
CID 64768228
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
CID 134821259

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one?
The IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one (CID 64769011) is 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one?
The canonical SMILES for 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one is Nc1cc(F)ccc1CN1CCCCCC1=O.
What is the InChIKey of 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one?
The InChIKey is NVAYYMBVQRYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-11-6-5-10(12(15)8-11)9-16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2.
What are the key properties of 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one?
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one is sourced from PubChem (CID 64769011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).