2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid

C27H25FN4O3 — CID 67493274

IUPAC2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C27H25FN4O3/c28-22-7-3-4-8-23(22)32-24(25(27(34)35)20-5-1-2-6-21(20)26(32)33)18-31-15-13-30(14-16-31)17-19-9-11-29-12-10-19/h1-12H,13-18H2,(H,34,35)
InChIKeyJXRMFSQHOYLHSA-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.54
Rot. Bonds6

About 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid

2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 67493274) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
PubChem CID67493274
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C27H25FN4O3/c28-22-7-3-4-8-23(22)32-24(25(27(34)35)20-5-1-2-6-21(20)26(32)33)18-31-15-13-30(14-16-31)17-19-9-11-29-12-10-19/h1-12H,13-18H2,(H,34,35)
InChIKeyJXRMFSQHOYLHSA-UHFFFAOYSA-N
XLogP3.54
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (CID 67493274) is 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2ccccc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is JXRMFSQHOYLHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-22-7-3-4-8-23(22)32-24(25(27(34)35)20-5-1-2-6-21(20)26(32)33)18-31-15-13-30(14-16-31)17-19-9-11-29-12-10-19/h1-12H,13-18H2,(H,34,35).
What are the key properties of 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).