N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride

C18H16ClFN4O2 — CID 19937470

IUPACN-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride
SMILESCc1ccc2c(=O)n(-c3cccc(F)c3)cc(C(=O)N=C(N)N)c2c1.Cl
InChIInChI=1S/C18H15FN4O2.ClH/c1-10-5-6-13-14(7-10)15(16(24)22-18(20)21)9-23(17(13)25)12-4-2-3-11(19)8-12;/h2-9H,1H3,(H4,20,21,22,24);1H
InChIKeyDMLXBKKSXSDAEJ-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.27
Rot. Bonds2

About N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride

N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride (PubChem CID 19937470) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride
PubChem CID19937470
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC NameN-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride
SMILESCc1ccc2c(=O)n(-c3cccc(F)c3)cc(C(=O)N=C(N)N)c2c1.Cl
InChIInChI=1S/C18H15FN4O2.ClH/c1-10-5-6-13-14(7-10)15(16(24)22-18(20)21)9-23(17(13)25)12-4-2-3-11(19)8-12;/h2-9H,1H3,(H4,20,21,22,24);1H
InChIKeyDMLXBKKSXSDAEJ-UHFFFAOYSA-N
XLogP2.27
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.27
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)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride (CID 19937470) is N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride is Cc1ccc2c(=O)n(-c3cccc(F)c3)cc(C(=O)N=C(N)N)c2c1.Cl.
What is the InChIKey of N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The InChIKey is DMLXBKKSXSDAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2.ClH/c1-10-5-6-13-14(7-10)15(16(24)22-18(20)21)9-23(17(13)25)12-4-2-3-11(19)8-12;/h2-9H,1H3,(H4,20,21,22,24);1H.
What are the key properties of N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride?
N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride has a molecular weight of 374.80 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 19937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).