3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid

C15H16FNO3 — CID 77069457

IUPAC3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCCCCC2=O)cc1F
InChIInChI=1S/C15H16FNO3/c16-13-10-12(7-5-11(13)6-8-15(19)20)17-9-3-1-2-4-14(17)18/h5-8,10H,1-4,9H2,(H,19,20)
InChIKeyVAKWRKQHCIOLTB-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.83
Rot. Bonds3

About 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77069457) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
PubChem CID77069457
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCCCCC2=O)cc1F
InChIInChI=1S/C15H16FNO3/c16-13-10-12(7-5-11(13)6-8-15(19)20)17-9-3-1-2-4-14(17)18/h5-8,10H,1-4,9H2,(H,19,20)
InChIKeyVAKWRKQHCIOLTB-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
1-(3-bromo-4-fluorophenyl)azepan-2-one
CID 104779696
3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
CID 77069515
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
CID 104781483
2-fluoro-5-(2-oxopiperidin-1-yl)benzonitrile
CID 79686870
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
1-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-oxopiperidine-3-carboxamide
CID 21071195
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid (CID 77069457) is 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(N2CCCCCC2=O)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is VAKWRKQHCIOLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-10-12(7-5-11(13)6-8-15(19)20)17-9-3-1-2-4-14(17)18/h5-8,10H,1-4,9H2,(H,19,20).
What are the key properties of 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).