(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C54H66Br2F2N6O4 — CID 158596691

About (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 158596691) has the molecular formula C54H66Br2F2N6O4 and a molecular weight of 1060.96 g/mol. Its IUPAC name is (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

• Compound Name: (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• PubChem CID: 158596691
• Molecular Formula: C54H66Br2F2N6O4
• Molecular Weight: 1060.96 g/mol
• Exact Mass: 1058.35
• IUPAC Name: (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• SMILES: COc1cc(Br)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC(C)(C)F.COc1cc(Br)ccc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC(C)(C)F
• InChI: InChI=1S/2C27H33BrFN3O2/c1-17-13-21-19(10-11-23-22(21)15-32(30-23)25-7-5-6-12-34-25)26(31(17)16-27(2,3)29)20-9-8-18(28)14-24(20)33-4;1-17-13-21-19(10-11-23-22(21)15-30-32(23)25-7-5-6-12-34-25)26(31(17)16-27(2,3)29)20-9-8-18(28)14-24(20)33-4/h2*8-11,14-15,17,25-26H,5-7,12-13,16H2,1-4H3/t2*17-,25?,26+/m11/s1
• InChIKey: HVCVLXKLOKHGHO-UZAMFQHPSA-N
• XLogP: 13.18
• TPSA: 79.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.96
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The IUPAC name of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 158596691) is (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

What is the SMILES notation for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The canonical SMILES for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COc1cc(Br)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC(C)(C)F.COc1cc(Br)ccc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC(C)(C)F.

What is the InChIKey of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The InChIKey is HVCVLXKLOKHGHO-UZAMFQHPSA-N. The full InChI is InChI=1S/2C27H33BrFN3O2/c1-17-13-21-19(10-11-23-22(21)15-32(30-23)25-7-5-6-12-34-25)26(31(17)16-27(2,3)29)20-9-8-18(28)14-24(20)33-4;1-17-13-21-19(10-11-23-22(21)15-30-32(23)25-7-5-6-12-34-25)26(31(17)16-27(2,3)29)20-9-8-18(28)14-24(20)33-4/h2*8-11,14-15,17,25-26H,5-7,12-13,16H2,1-4H3/t2*17-,25?,26+/m11/s1.

What are the key properties of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 1060.96 g/mol, XLogP of 13.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 158596691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).