1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide

C16H10ClFN2O — CID 43164786

IUPAC1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H10ClFN2O/c17-15-11-6-2-1-5-10(11)9-14(19-15)16(21)20-13-8-4-3-7-12(13)18/h1-9H,(H,20,21)
InChIKeySXAZPKGERVUJTD-UHFFFAOYSA-N
MW300.72 g/mol
LogP4.28
Rot. Bonds2

About 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide

1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide (PubChem CID 43164786) has the molecular formula C16H10ClFN2O and a molecular weight of 300.72 g/mol. Its IUPAC name is 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide
PubChem CID43164786
Molecular FormulaC16H10ClFN2O
Molecular Weight300.72 g/mol
Exact Mass300.05
IUPAC Name1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide
SMILESO=C(Nc1ccccc1F)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H10ClFN2O/c17-15-11-6-2-1-5-10(11)9-14(19-15)16(21)20-13-8-4-3-7-12(13)18/h1-9H,(H,20,21)
InChIKeySXAZPKGERVUJTD-UHFFFAOYSA-N
XLogP4.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide
CID 43342757
2,6-difluoro-N-(2-fluorophenyl)pyridine-4-carboxamide
CID 148924135
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
1-chloro-N-(1-methylcyclobutyl)isoquinoline-3-carboxamide
CID 115766236
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
N-(2-fluorophenyl)naphthalene-2-carboxamide
CID 883701
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
2-(2,6-dichloroanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336824
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide (CID 43164786) is 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide is O=C(Nc1ccccc1F)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide?
The InChIKey is SXAZPKGERVUJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O/c17-15-11-6-2-1-5-10(11)9-14(19-15)16(21)20-13-8-4-3-7-12(13)18/h1-9H,(H,20,21).
What are the key properties of 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide has a molecular weight of 300.72 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 43164786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).