(6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C29H36FN3O3 — CID 163630880

About (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

(6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 163630880) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

• Compound Name: (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• PubChem CID: 163630880
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• SMILES: COc1cc(C)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1
• InChI: InChI=1S/C29H36FN3O3/c1-19-7-8-22(26(12-19)34-3)28-21-9-10-25-24(14-31-33(25)27-6-4-5-11-36-27)23(21)13-20(2)32(28)16-29(15-30)17-35-18-29/h7-10,12,14,20,27-28H,4-6,11,13,15-18H2,1-3H3/t20-,27?,28+/m1/s1
• InChIKey: HVYPGORQTGJXNI-VDHQWJSESA-N
• XLogP: 5.37
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The IUPAC name of (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 163630880) is (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

What is the SMILES notation for (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The canonical SMILES for (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COc1cc(C)ccc1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1.

What is the InChIKey of (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The InChIKey is HVYPGORQTGJXNI-VDHQWJSESA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-19-7-8-22(26(12-19)34-3)28-21-9-10-25-24(14-31-33(25)27-6-4-5-11-36-27)23(21)13-20(2)32(28)16-29(15-30)17-35-18-29/h7-10,12,14,20,27-28H,4-6,11,13,15-18H2,1-3H3/t20-,27?,28+/m1/s1.

What are the key properties of (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

(6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 493.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-6-(2-methoxy-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 163630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).