N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide

C18H13F3N4O — CID 50923580

IUPACN-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide
SMILESCc1cnc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H13F3N4O/c1-8-7-24-16(15-13(20)5-10(19)6-14(15)21)12-4-9(2-3-11(8)12)17(26)25-18(22)23/h2-7H,1H3,(H4,22,23,25,26)
InChIKeyNITIGSNQQNMDMF-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.04
Rot. Bonds2

About N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide

N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide (PubChem CID 50923580) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide
PubChem CID50923580
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC NameN-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide
SMILESCc1cnc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H13F3N4O/c1-8-7-24-16(15-13(20)5-10(19)6-14(15)21)12-4-9(2-3-11(8)12)17(26)25-18(22)23/h2-7H,1H3,(H4,22,23,25,26)
InChIKeyNITIGSNQQNMDMF-UHFFFAOYSA-N
XLogP3.04
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.04
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-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide (CID 50923580) is N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide is Cc1cnc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc12.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide?
The InChIKey is NITIGSNQQNMDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-8-7-24-16(15-13(20)5-10(19)6-14(15)21)12-4-9(2-3-11(8)12)17(26)25-18(22)23/h2-7H,1H3,(H4,22,23,25,26).
What are the key properties of N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide?
N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide has a molecular weight of 358.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 50923580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).