1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide

C17H11ClF2N4O — CID 50923444

IUPAC1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-13-6-9(19)2-4-11(13)15-12-5-8(16(25)24-17(21)22)1-3-10(12)14(20)7-23-15/h1-7H,(H4,21,22,24,25)
InChIKeyCRRMCGPQPIPQCJ-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.25
Rot. Bonds2

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

1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 50923444) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
PubChem CID50923444
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-13-6-9(19)2-4-11(13)15-12-5-8(16(25)24-17(21)22)1-3-10(12)14(20)7-23-15/h1-7H,(H4,21,22,24,25)
InChIKeyCRRMCGPQPIPQCJ-UHFFFAOYSA-N
XLogP3.25
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.25
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-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (CID 50923444) is 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccc(F)cc3Cl)c2c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is CRRMCGPQPIPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-13-6-9(19)2-4-11(13)15-12-5-8(16(25)24-17(21)22)1-3-10(12)14(20)7-23-15/h1-7H,(H4,21,22,24,25).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 50923444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).