1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid

C19H20FNO3 — CID 59718892

IUPAC1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C19H20FNO3/c20-15-9-7-13(8-10-15)12-21-17-6-4-2-1-3-5-14(17)11-16(18(21)22)19(23)24/h7-11H,1-6,12H2,(H,23,24)
InChIKeyLWLJHDJSHUZQKV-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.39
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid

1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid (PubChem CID 59718892) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
PubChem CID59718892
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIInChI=1S/C19H20FNO3/c20-15-9-7-13(8-10-15)12-21-17-6-4-2-1-3-5-14(17)11-16(18(21)22)19(23)24/h7-11H,1-6,12H2,(H,23,24)
InChIKeyLWLJHDJSHUZQKV-UHFFFAOYSA-N
XLogP3.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid (CID 59718892) is 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
The InChIKey is LWLJHDJSHUZQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c20-15-9-7-13(8-10-15)12-21-17-6-4-2-1-3-5-14(17)11-16(18(21)22)19(23)24/h7-11H,1-6,12H2,(H,23,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 59718892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).