N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide

C17H12F2N4O — CID 50923584

IUPACN-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3F)c2c1
InChIInChI=1S/C17H12F2N4O/c18-13-4-2-1-3-11(13)15-12-7-9(16(24)23-17(20)21)5-6-10(12)14(19)8-22-15/h1-8H,(H4,20,21,23,24)
InChIKeyOXFIPEQRZBXKMG-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.59
Rot. Bonds2

About N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide

N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide (PubChem CID 50923584) has the molecular formula C17H12F2N4O and a molecular weight of 326.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide
PubChem CID50923584
Molecular FormulaC17H12F2N4O
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC NameN-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3F)c2c1
InChIInChI=1S/C17H12F2N4O/c18-13-4-2-1-3-11(13)15-12-7-9(16(24)23-17(20)21)5-6-10(12)14(19)8-22-15/h1-8H,(H4,20,21,23,24)
InChIKeyOXFIPEQRZBXKMG-UHFFFAOYSA-N
XLogP2.59
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide (CID 50923584) is N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3F)c2c1.
What is the InChIKey of N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide?
The InChIKey is OXFIPEQRZBXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O/c18-13-4-2-1-3-11(13)15-12-7-9(16(24)23-17(20)21)5-6-10(12)14(19)8-22-15/h1-8H,(H4,20,21,23,24).
What are the key properties of N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide?
N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide has a molecular weight of 326.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 50923584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).