1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

C17H12ClFN4O — CID 50923585

IUPAC1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/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)
InChIKeyCURBYWXZHSUAHS-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.11
Rot. Bonds2

About 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 50923585) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
PubChem CID50923585
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3Cl)c2c1
InChIInChI=1S/C17H12ClFN4O/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)
InChIKeyCURBYWXZHSUAHS-UHFFFAOYSA-N
XLogP3.11
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.11
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 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (CID 50923585) is 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is CURBYWXZHSUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/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 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide has a molecular weight of 342.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 50923585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).