4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide

C18H13ClF2N4O2 — CID 67961608

IUPAC4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1
InChIInChI=1S/C18H13ClF2N4O2/c1-27-9-5-13(20)15(14(21)6-9)16-11-4-8(17(26)25-18(22)23)2-3-10(11)12(19)7-24-16/h2-7H,1H3,(H4,22,23,25,26)
InChIKeySLUQEKWVDULEDF-UHFFFAOYSA-N
MW390.78 g/mol
LogP3.26
Rot. Bonds3

About 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide

4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide (PubChem CID 67961608) has the molecular formula C18H13ClF2N4O2 and a molecular weight of 390.78 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
PubChem CID67961608
Molecular FormulaC18H13ClF2N4O2
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Name4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide
SMILESCOc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1
InChIInChI=1S/C18H13ClF2N4O2/c1-27-9-5-13(20)15(14(21)6-9)16-11-4-8(17(26)25-18(22)23)2-3-10(11)12(19)7-24-16/h2-7H,1H3,(H4,22,23,25,26)
InChIKeySLUQEKWVDULEDF-UHFFFAOYSA-N
XLogP3.26
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.26
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-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide (CID 67961608) is 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide is COc1cc(F)c(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(F)c1.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
The InChIKey is SLUQEKWVDULEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O2/c1-27-9-5-13(20)15(14(21)6-9)16-11-4-8(17(26)25-18(22)23)2-3-10(11)12(19)7-24-16/h2-7H,1H3,(H4,22,23,25,26).
What are the key properties of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide?
4-chloro-N-(diaminomethylidene)-1-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide has a molecular weight of 390.78 g/mol, XLogP of 3.26, 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-(2,6-difluoro-4-methoxyphenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 67961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).