1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one

C16H23FN2O — CID 107347703

IUPAC1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2cccc(N)c2F)CC1
InChIInChI=1S/C16H23FN2O/c1-11(2)12-6-7-15(20)19(9-8-12)10-13-4-3-5-14(18)16(13)17/h3-5,11-12H,6-10,18H2,1-2H3
InChIKeyIPVYHCWYSFBSDD-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.19
Rot. Bonds3

About 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one

1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one (PubChem CID 107347703) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one
PubChem CID107347703
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2cccc(N)c2F)CC1
InChIInChI=1S/C16H23FN2O/c1-11(2)12-6-7-15(20)19(9-8-12)10-13-4-3-5-14(18)16(13)17/h3-5,11-12H,6-10,18H2,1-2H3
InChIKeyIPVYHCWYSFBSDD-UHFFFAOYSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.19
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-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
CID 79234023
3-[(3-amino-2-fluorophenyl)methyl]-1,3-oxazolidin-2-one
CID 107347624
5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde
CID 113372368
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
1-[(3-amino-2-fluorophenyl)methyl]-3-propylimidazol-2-one
CID 107347736
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
CID 79764356
1-[(3-amino-2-fluorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107347713
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one (CID 107347703) is 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(Cc2cccc(N)c2F)CC1.
What is the InChIKey of 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is IPVYHCWYSFBSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-11(2)12-6-7-15(20)19(9-8-12)10-13-4-3-5-14(18)16(13)17/h3-5,11-12H,6-10,18H2,1-2H3.
What are the key properties of 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one?
1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 278.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 107347703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).