7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide

C16H10ClFN2O — CID 71115223

IUPAC7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide
SMILESNC(=O)c1nccc2ccc(-c3cc(F)ccc3Cl)cc12
InChIInChI=1S/C16H10ClFN2O/c17-14-4-3-11(18)8-12(14)10-2-1-9-5-6-20-15(16(19)21)13(9)7-10/h1-8H,(H2,19,21)
InChIKeyZPVVUBOPGNDOFQ-UHFFFAOYSA-N
MW300.72 g/mol
LogP3.79
Rot. Bonds2

About 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide

7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide (PubChem CID 71115223) has the molecular formula C16H10ClFN2O and a molecular weight of 300.72 g/mol. Its IUPAC name is 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide
PubChem CID71115223
Molecular FormulaC16H10ClFN2O
Molecular Weight300.72 g/mol
Exact Mass300.05
IUPAC Name7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide
SMILESNC(=O)c1nccc2ccc(-c3cc(F)ccc3Cl)cc12
InChIInChI=1S/C16H10ClFN2O/c17-14-4-3-11(18)8-12(14)10-2-1-9-5-6-20-15(16(19)21)13(9)7-10/h1-8H,(H2,19,21)
InChIKeyZPVVUBOPGNDOFQ-UHFFFAOYSA-N
XLogP3.79
TPSA55.98 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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide?
The IUPAC name of 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide (CID 71115223) is 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide.
What is the SMILES notation for 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide?
The canonical SMILES for 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide is NC(=O)c1nccc2ccc(-c3cc(F)ccc3Cl)cc12.
What is the InChIKey of 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide?
The InChIKey is ZPVVUBOPGNDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O/c17-14-4-3-11(18)8-12(14)10-2-1-9-5-6-20-15(16(19)21)13(9)7-10/h1-8H,(H2,19,21).
What are the key properties of 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide?
7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide has a molecular weight of 300.72 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-fluorophenyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 71115223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).