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

C18H14ClFN4O2 — CID 67962015

IUPAC1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESCOc1cc(Cl)ccc1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C18H14ClFN4O2/c1-26-15-7-10(19)3-5-12(15)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyCTQCNIKCEQKSGV-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.12
Rot. Bonds3

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

1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (PubChem CID 67962015) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
PubChem CID67962015
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
SMILESCOc1cc(Cl)ccc1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C18H14ClFN4O2/c1-26-15-7-10(19)3-5-12(15)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyCTQCNIKCEQKSGV-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 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide (CID 67962015) is 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is COc1cc(Cl)ccc1-c1ncc(F)c2ccc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
The InChIKey is CTQCNIKCEQKSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-26-15-7-10(19)3-5-12(15)16-13-6-9(17(25)24-18(21)22)2-4-11(13)14(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide?
1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-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 1-(4-chloro-2-methoxyphenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide is sourced from PubChem (CID 67962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).