1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one

C14H19FN2O — CID 114012007

IUPAC1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
SMILESNCc1cc(CN2CCCCCC2=O)ccc1F
InChIInChI=1S/C14H19FN2O/c15-13-6-5-11(8-12(13)9-16)10-17-7-3-1-2-4-14(17)18/h5-6,8H,1-4,7,9-10,16H2
InChIKeyHASYGKLNNXFKEI-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.19
Rot. Bonds3

About 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one

1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one (PubChem CID 114012007) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
PubChem CID114012007
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
SMILESNCc1cc(CN2CCCCCC2=O)ccc1F
InChIInChI=1S/C14H19FN2O/c15-13-6-5-11(8-12(13)9-16)10-17-7-3-1-2-4-14(17)18/h5-6,8H,1-4,7,9-10,16H2
InChIKeyHASYGKLNNXFKEI-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
CID 55173087
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
CID 54970102
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]methanamine
CID 107878764
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one?
The IUPAC name of 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one (CID 114012007) is 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one?
The canonical SMILES for 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one is NCc1cc(CN2CCCCCC2=O)ccc1F.
What is the InChIKey of 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one?
The InChIKey is HASYGKLNNXFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c15-13-6-5-11(8-12(13)9-16)10-17-7-3-1-2-4-14(17)18/h5-6,8H,1-4,7,9-10,16H2.
What are the key properties of 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one?
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one has a molecular weight of 250.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one is sourced from PubChem (CID 114012007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).