3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine

C22H18ClFN4 — CID 10200558

IUPAC3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4Cl)cc4c3CCCC4)c2c1
InChIInChI=1S/C22H18ClFN4/c23-18-8-4-3-7-16(18)20-11-13-5-1-2-6-15(13)21(25-20)26-22-17-12-14(24)9-10-19(17)27-28-22/h3-4,7-12H,1-2,5-6H2,(H2,25,26,27,28)
InChIKeyLJCVNMFYPWDOHK-UHFFFAOYSA-N
MW392.87 g/mol
LogP6.04
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine

3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 10200558) has the molecular formula C22H18ClFN4 and a molecular weight of 392.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID10200558
Molecular FormulaC22H18ClFN4
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Name3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4Cl)cc4c3CCCC4)c2c1
InChIInChI=1S/C22H18ClFN4/c23-18-8-4-3-7-16(18)20-11-13-5-1-2-6-15(13)21(25-20)26-22-17-12-14(24)9-10-19(17)27-28-22/h3-4,7-12H,1-2,5-6H2,(H2,25,26,27,28)
InChIKeyLJCVNMFYPWDOHK-UHFFFAOYSA-N
XLogP6.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 10200558) is 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4Cl)cc4c3CCCC4)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is LJCVNMFYPWDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4/c23-18-8-4-3-7-16(18)20-11-13-5-1-2-6-15(13)21(25-20)26-22-17-12-14(24)9-10-19(17)27-28-22/h3-4,7-12H,1-2,5-6H2,(H2,25,26,27,28).
What are the key properties of 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 392.87 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(5-fluoro-1H-indazol-3-yl)-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 10200558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).