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

C23H21FN4 — CID 66804867

IUPACN-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESCc1ccccc1-c1cc2c(c(Nc3n[nH]c4ccc(F)cc34)n1)CCCC2
InChIInChI=1S/C23H21FN4/c1-14-6-2-4-8-17(14)21-12-15-7-3-5-9-18(15)22(25-21)26-23-19-13-16(24)10-11-20(19)27-28-23/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H2,25,26,27,28)
InChIKeyOIDVDQBFQIYRPE-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.69
Rot. Bonds3

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

N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine (PubChem CID 66804867) has the molecular formula C23H21FN4 and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine
PubChem CID66804867
Molecular FormulaC23H21FN4
Molecular Weight372.45 g/mol
Exact Mass372.18
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine
SMILESCc1ccccc1-c1cc2c(c(Nc3n[nH]c4ccc(F)cc34)n1)CCCC2
InChIInChI=1S/C23H21FN4/c1-14-6-2-4-8-17(14)21-12-15-7-3-5-9-18(15)22(25-21)26-23-19-13-16(24)10-11-20(19)27-28-23/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H2,25,26,27,28)
InChIKeyOIDVDQBFQIYRPE-UHFFFAOYSA-N
XLogP5.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine (CID 66804867) is N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine is Cc1ccccc1-c1cc2c(c(Nc3n[nH]c4ccc(F)cc34)n1)CCCC2.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
The InChIKey is OIDVDQBFQIYRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4/c1-14-6-2-4-8-17(14)21-12-15-7-3-5-9-18(15)22(25-21)26-23-19-13-16(24)10-11-20(19)27-28-23/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H2,25,26,27,28).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine?
N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine has a molecular weight of 372.45 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-indazol-3-yl)-3-(2-methylphenyl)-5,6,7,8-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 66804867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).