(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C29H37BrFN3O3 — CID 146518487

IUPAC(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOC1=CC(Br)=CC(C)C1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1
InChIInChI=1S/C29H37BrFN3O3/c1-18-10-20(30)12-25(35-3)27(18)28-21-7-8-24-23(13-32-34(24)26-6-4-5-9-37-26)22(21)11-19(2)33(28)15-29(14-31)16-36-17-29/h7-8,10,12-13,18-19,26-28H,4-6,9,11,14-17H2,1-3H3/t18?,19-,26?,27?,28+/m1/s1
InChIKeyJCCMRXWEJAKAOT-CFJDWULDSA-N
MW574.54 g/mol
LogP6.08
Rot. Bonds6

About (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 146518487) has the molecular formula C29H37BrFN3O3 and a molecular weight of 574.54 g/mol. Its IUPAC name is (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID146518487
Molecular FormulaC29H37BrFN3O3
Molecular Weight574.54 g/mol
Exact Mass573.20
IUPAC Name(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOC1=CC(Br)=CC(C)C1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1
InChIInChI=1S/C29H37BrFN3O3/c1-18-10-20(30)12-25(35-3)27(18)28-21-7-8-24-23(13-32-34(24)26-6-4-5-9-37-26)22(21)11-19(2)33(28)15-29(14-31)16-36-17-29/h7-8,10,12-13,18-19,26-28H,4-6,9,11,14-17H2,1-3H3/t18?,19-,26?,27?,28+/m1/s1
InChIKeyJCCMRXWEJAKAOT-CFJDWULDSA-N
XLogP6.08
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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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Launch Full Analysis

Related Compounds

(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
(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
6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-3-methoxy-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 175740413
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 162383678
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 140865865
(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
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 139374356
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
2-fluoro-6-methoxyphenol;5-methyl-1-(oxan-2-yl)indazol-4-ol
CID 175183046
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039

Frequently Asked Questions

What is the IUPAC name of (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 146518487) is (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COC1=CC(Br)=CC(C)C1[C@@H]1c2ccc3c(cnn3C3CCCCO3)c2C[C@@H](C)N1CC1(CF)COC1.
What is the InChIKey of (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 JCCMRXWEJAKAOT-CFJDWULDSA-N. The full InChI is InChI=1S/C29H37BrFN3O3/c1-18-10-20(30)12-25(35-3)27(18)28-21-7-8-24-23(13-32-34(24)26-6-4-5-9-37-26)22(21)11-19(2)33(28)15-29(14-31)16-36-17-29/h7-8,10,12-13,18-19,26-28H,4-6,9,11,14-17H2,1-3H3/t18?,19-,26?,27?,28+/m1/s1.
What are the key properties of (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
(6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 574.54 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R)-6-(4-bromo-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-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 146518487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).