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

C18H14ClFN4O2 — CID 67961606

IUPAC4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1
InChIInChI=1S/C18H14ClFN4O2/c1-26-10-3-5-12(15(20)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(19)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyOWYJBLVQSNGVBK-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.12
Rot. Bonds3

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

4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide (PubChem CID 67961606) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
PubChem CID67961606
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1
InChIInChI=1S/C18H14ClFN4O2/c1-26-10-3-5-12(15(20)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(19)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyOWYJBLVQSNGVBK-UHFFFAOYSA-N
XLogP3.12
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.12
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 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide (CID 67961606) is 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide is COc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The InChIKey is OWYJBLVQSNGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-26-10-3-5-12(15(20)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(19)8-23-16/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide has a molecular weight of 372.79 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-1-(2-fluoro-4-methoxyphenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 67961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).