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

C16H10ClFN2O — CID 43342757

IUPAC1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H10ClFN2O/c17-15-13-7-2-1-4-10(13)8-14(20-15)16(21)19-12-6-3-5-11(18)9-12/h1-9H,(H,19,21)
InChIKeyXMKFNSFXRSTPNQ-UHFFFAOYSA-N
MW300.72 g/mol
LogP4.28
Rot. Bonds2

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

1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide (PubChem CID 43342757) has the molecular formula C16H10ClFN2O and a molecular weight of 300.72 g/mol. Its IUPAC name is 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide
PubChem CID43342757
Molecular FormulaC16H10ClFN2O
Molecular Weight300.72 g/mol
Exact Mass300.05
IUPAC Name1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H10ClFN2O/c17-15-13-7-2-1-4-10(13)8-14(20-15)16(21)19-12-6-3-5-11(18)9-12/h1-9H,(H,19,21)
InChIKeyXMKFNSFXRSTPNQ-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-fluorophenyl)isoquinoline-3-carboxamide
CID 43164786
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
methyl 6-[(3-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3926848
3,6-dichloro-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 26719813
3-N,5-N-bis(3-fluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097363
6-N-(3-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097871
2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065
N-(3-chlorophenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850112
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
6-N-(2-ethylphenyl)-2-N-(3-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100559
5-(3-chlorophenyl)-N-(3-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 37341737
1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide
CID 86897720

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide (CID 43342757) is 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide is O=C(Nc1cccc(F)c1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide?
The InChIKey is XMKFNSFXRSTPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O/c17-15-13-7-2-1-4-10(13)8-14(20-15)16(21)19-12-6-3-5-11(18)9-12/h1-9H,(H,19,21).
What are the key properties of 1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide?
1-chloro-N-(3-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-(3-fluorophenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 43342757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).