N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide

C18H14F2N4O2 — CID 50923583

IUPACN-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1cccc(F)c1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C18H14F2N4O2/c1-26-14-4-2-3-12(19)15(14)16-11-7-9(17(25)24-18(21)22)5-6-10(11)13(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyQXLNHVUUUVGLBQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.60
Rot. Bonds3

About N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide

N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide (PubChem CID 50923583) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
PubChem CID50923583
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC NameN-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1cccc(F)c1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C18H14F2N4O2/c1-26-14-4-2-3-12(19)15(14)16-11-7-9(17(25)24-18(21)22)5-6-10(11)13(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyQXLNHVUUUVGLBQ-UHFFFAOYSA-N
XLogP2.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide (CID 50923583) is N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide is COc1cccc(F)c1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12.
What is the InChIKey of N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide?
The InChIKey is QXLNHVUUUVGLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-26-14-4-2-3-12(19)15(14)16-11-7-9(17(25)24-18(21)22)5-6-10(11)13(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide?
N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 50923583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).