N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide

C17H11F3N4O — CID 50923443

IUPACN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C17H11F3N4O/c18-11-2-1-3-12(19)14(11)15-10-6-8(16(25)24-17(21)22)4-5-9(10)13(20)7-23-15/h1-7H,(H4,21,22,24,25)
InChIKeyNPYWVXJXMOTDHT-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.73
Rot. Bonds2

About N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide

N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 50923443) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide
PubChem CID50923443
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C17H11F3N4O/c18-11-2-1-3-12(19)14(11)15-10-6-8(16(25)24-17(21)22)4-5-9(10)13(20)7-23-15/h1-7H,(H4,21,22,24,25)
InChIKeyNPYWVXJXMOTDHT-UHFFFAOYSA-N
XLogP2.73
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.73
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)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide (CID 50923443) is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1.
What is the InChIKey of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is NPYWVXJXMOTDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c18-11-2-1-3-12(19)14(11)15-10-6-8(16(25)24-17(21)22)4-5-9(10)13(20)7-23-15/h1-7H,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide?
N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide has a molecular weight of 344.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 50923443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).