4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide

C14H17FN2O3 — CID 110479945

IUPAC4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
SMILESNCCCC(=O)NC1CCOc2ccc(F)cc2C1=O
InChIInChI=1S/C14H17FN2O3/c15-9-3-4-12-10(8-9)14(19)11(5-7-20-12)17-13(18)2-1-6-16/h3-4,8,11H,1-2,5-7,16H2,(H,17,18)
InChIKeyLJIDCJNYOAZDOM-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.01
Rot. Bonds4

About 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide

4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide (PubChem CID 110479945) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide.

Molecular Properties

Compound Name4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
PubChem CID110479945
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
SMILESNCCCC(=O)NC1CCOc2ccc(F)cc2C1=O
InChIInChI=1S/C14H17FN2O3/c15-9-3-4-12-10(8-9)14(19)11(5-7-20-12)17-13(18)2-1-6-16/h3-4,8,11H,1-2,5-7,16H2,(H,17,18)
InChIKeyLJIDCJNYOAZDOM-UHFFFAOYSA-N
XLogP1.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110478649
N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)pentanamide
CID 110479488
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479668
2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478514
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-imidazol-1-ylpropanamide
CID 166200780
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108764722
5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
CID 43580055
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)butanamide
CID 63309102
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119322941

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide?
The IUPAC name of 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide (CID 110479945) is 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide.
What is the SMILES notation for 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide?
The canonical SMILES for 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide is NCCCC(=O)NC1CCOc2ccc(F)cc2C1=O.
What is the InChIKey of 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide?
The InChIKey is LJIDCJNYOAZDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-9-3-4-12-10(8-9)14(19)11(5-7-20-12)17-13(18)2-1-6-16/h3-4,8,11H,1-2,5-7,16H2,(H,17,18).
What are the key properties of 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide?
4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide has a molecular weight of 280.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide is sourced from PubChem (CID 110479945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).