1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C16H12FN3O — CID 71678791

IUPAC1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C16H12FN3O/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)15(18)20-8-14(12)16(19)21/h1-8H,(H2,18,20)(H2,19,21)
InChIKeyLGXMELXVRWYYDN-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.72
Rot. Bonds2

About 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide

1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 71678791) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID71678791
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C16H12FN3O/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)15(18)20-8-14(12)16(19)21/h1-8H,(H2,18,20)(H2,19,21)
InChIKeyLGXMELXVRWYYDN-UHFFFAOYSA-N
XLogP2.72
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 71678791) is 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide is NC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12.
What is the InChIKey of 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is LGXMELXVRWYYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)15(18)20-8-14(12)16(19)21/h1-8H,(H2,18,20)(H2,19,21).
What are the key properties of 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 281.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 71678791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).