1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

C20H23FN2O3 — CID 110129644

IUPAC1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(c2ccc(F)cc2)N2CCCCCC2)c1
InChIInChI=1S/C20H23FN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26)
InChIKeyPRRIZYGGQPQZQI-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid

1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110129644) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID110129644
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(c2ccc(F)cc2)N2CCCCCC2)c1
InChIInChI=1S/C20H23FN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26)
InChIKeyPRRIZYGGQPQZQI-UHFFFAOYSA-N
XLogP3.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764224
6-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2775909
1-ethyl-4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone
CID 70740915
1-[2-(Azepan-1-yl)-2-(4-chlorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 110146031
1-(4-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 16896680
1-(2-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 16896681
1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 2764857
6-Oxo-1-[4-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid
CID 2775910
5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 58110786
5-Bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 58217851
5-(4-Fluorophenyl)-1-isopropyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 67338937
(E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]-2-methylprop-2-enoic acid
CID 67461399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 110129644) is 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CC(c2ccc(F)cc2)N2CCCCCC2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is PRRIZYGGQPQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-17-8-5-15(6-9-17)18(22-11-3-1-2-4-12-22)14-23-13-16(20(25)26)7-10-19(23)24/h5-10,13,18H,1-4,11-12,14H2,(H,25,26).
What are the key properties of 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110129644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).