2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid

C27H24FN3O4 — CID 67492863

IUPAC2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C27H24FN3O4/c28-21-7-3-4-8-22(21)31-23(24(26(33)34)19-5-1-2-6-20(19)25(31)32)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34)
InChIKeyXBBWHIHVGHDQFQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.71
Rot. Bonds5

About 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid

2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 67492863) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid
PubChem CID67492863
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C27H24FN3O4/c28-21-7-3-4-8-22(21)31-23(24(26(33)34)19-5-1-2-6-20(19)25(31)32)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34)
InChIKeyXBBWHIHVGHDQFQ-UHFFFAOYSA-N
XLogP3.71
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid (CID 67492863) is 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is XBBWHIHVGHDQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c28-21-7-3-4-8-22(21)31-23(24(26(33)34)19-5-1-2-6-20(19)25(31)32)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34).
What are the key properties of 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid?
2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).