(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C25H32FN3O — CID 167478847

IUPAC(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(C(C)C)ccc1C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIInChI=1S/C25H32FN3O/c1-15(2)17-7-8-19(23(12-17)30-6)24-18-9-10-22-21(13-27-28-22)20(18)11-16(3)29(24)14-25(4,5)26/h7-10,12-13,15-16,24H,11,14H2,1-6H3,(H,27,28)/t16-,24?/m1/s1
InChIKeyIAZDBXZHRNRFPS-YAOANENCSA-N
MW409.55 g/mol
LogP5.78
Rot. Bonds5

About (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 167478847) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID167478847
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(C(C)C)ccc1C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIInChI=1S/C25H32FN3O/c1-15(2)17-7-8-19(23(12-17)30-6)24-18-9-10-22-21(13-27-28-22)20(18)11-16(3)29(24)14-25(4,5)26/h7-10,12-13,15-16,24H,11,14H2,1-6H3,(H,27,28)/t16-,24?/m1/s1
InChIKeyIAZDBXZHRNRFPS-YAOANENCSA-N
XLogP5.78
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 167478847) is (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is COc1cc(C(C)C)ccc1C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F.
What is the InChIKey of (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is IAZDBXZHRNRFPS-YAOANENCSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-15(2)17-7-8-19(23(12-17)30-6)24-18-9-10-22-21(13-27-28-22)20(18)11-16(3)29(24)14-25(4,5)26/h7-10,12-13,15-16,24H,11,14H2,1-6H3,(H,27,28)/t16-,24?/m1/s1.
What are the key properties of (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 409.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 167478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).