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

C28H33BrFN3O3 — CID 134478362

IUPAC(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(Br)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1
InChIInChI=1S/C28H33BrFN3O3/c1-18-11-22-20(8-9-24-23(22)13-31-33(24)26-5-3-4-10-36-26)27(21-7-6-19(29)12-25(21)34-2)32(18)15-28(14-30)16-35-17-28/h6-9,12-13,18,26-27H,3-5,10-11,14-17H2,1-2H3/t18-,26?,27?/m1/s1
InChIKeyRHLGFGQMWNQNAO-KDHHWIPNSA-N
MW558.49 g/mol
LogP5.83
Rot. Bonds6

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

(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 134478362) has the molecular formula C28H33BrFN3O3 and a molecular weight of 558.49 g/mol. Its IUPAC name is (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID134478362
Molecular FormulaC28H33BrFN3O3
Molecular Weight558.49 g/mol
Exact Mass557.17
IUPAC Name(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(Br)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1
InChIInChI=1S/C28H33BrFN3O3/c1-18-11-22-20(8-9-24-23(22)13-31-33(24)26-5-3-4-10-36-26)27(21-7-6-19(29)12-25(21)34-2)32(18)15-28(14-30)16-35-17-28/h6-9,12-13,18,26-27H,3-5,10-11,14-17H2,1-2H3/t18-,26?,27?/m1/s1
InChIKeyRHLGFGQMWNQNAO-KDHHWIPNSA-N
XLogP5.83
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The IUPAC name of (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 134478362) is (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COc1cc(Br)ccc1C1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1.
What is the InChIKey of (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The InChIKey is RHLGFGQMWNQNAO-KDHHWIPNSA-N. The full InChI is InChI=1S/C28H33BrFN3O3/c1-18-11-22-20(8-9-24-23(22)13-31-33(24)26-5-3-4-10-36-26)27(21-7-6-19(29)12-25(21)34-2)32(18)15-28(14-30)16-35-17-28/h6-9,12-13,18,26-27H,3-5,10-11,14-17H2,1-2H3/t18-,26?,27?/m1/s1.
What are the key properties of (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 558.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 134478362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).