N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine

C16H12ClFN2O — CID 106537428

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C16H12ClFN2O/c1-21-12-4-2-10-6-7-19-16(13(10)9-12)20-11-3-5-15(18)14(17)8-11/h2-9H,1H3,(H,19,20)
InChIKeyCRTHSLNMHHVNAP-UHFFFAOYSA-N
MW302.74 g/mol
LogP4.78
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine

N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine (PubChem CID 106537428) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine
PubChem CID106537428
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C16H12ClFN2O/c1-21-12-4-2-10-6-7-19-16(13(10)9-12)20-11-3-5-15(18)14(17)8-11/h2-9H,1H3,(H,19,20)
InChIKeyCRTHSLNMHHVNAP-UHFFFAOYSA-N
XLogP4.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine (CID 106537428) is N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine?
The InChIKey is CRTHSLNMHHVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c1-21-12-4-2-10-6-7-19-16(13(10)9-12)20-11-3-5-15(18)14(17)8-11/h2-9H,1H3,(H,19,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine has a molecular weight of 302.74 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106537428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).