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

C27H24FN3O3 — CID 67493071

IUPAC3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCNC(c3ccc(F)cc3)C2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H24FN3O3/c28-19-12-10-18(11-13-19)23-16-30(15-14-29-23)17-24-25(27(33)34)21-8-4-5-9-22(21)26(32)31(24)20-6-2-1-3-7-20/h1-13,23,29H,14-17H2,(H,33,34)
InChIKeyKZBITOSLUQMMIE-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.97
Rot. Bonds5

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

3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493071) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493071
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCNC(c3ccc(F)cc3)C2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H24FN3O3/c28-19-12-10-18(11-13-19)23-16-30(15-14-29-23)17-24-25(27(33)34)21-8-4-5-9-22(21)26(32)31(24)20-6-2-1-3-7-20/h1-13,23,29H,14-17H2,(H,33,34)
InChIKeyKZBITOSLUQMMIE-UHFFFAOYSA-N
XLogP3.97
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493071) is 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCNC(c3ccc(F)cc3)C2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is KZBITOSLUQMMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-19-12-10-18(11-13-19)23-16-30(15-14-29-23)17-24-25(27(33)34)21-8-4-5-9-22(21)26(32)31(24)20-6-2-1-3-7-20/h1-13,23,29H,14-17H2,(H,33,34).
What are the key properties of 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).