2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C16H10ClFN2O3 — CID 87647446

IUPAC2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccc(Cl)nc1
InChIInChI=1S/C16H10ClFN2O3/c1-8-13(16(22)23)10-3-2-4-11(18)14(10)15(21)20(8)9-5-6-12(17)19-7-9/h2-7H,1H3,(H,22,23)
InChIKeyNNCAZTARCDCQPE-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.18
Rot. Bonds2

About 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 87647446) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID87647446
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccc(Cl)nc1
InChIInChI=1S/C16H10ClFN2O3/c1-8-13(16(22)23)10-3-2-4-11(18)14(10)15(21)20(8)9-5-6-12(17)19-7-9/h2-7H,1H3,(H,22,23)
InChIKeyNNCAZTARCDCQPE-UHFFFAOYSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 87647446) is 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is NNCAZTARCDCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c1-8-13(16(22)23)10-3-2-4-11(18)14(10)15(21)20(8)9-5-6-12(17)19-7-9/h2-7H,1H3,(H,22,23).
What are the key properties of 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 332.72 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 87647446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).