(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C23H27BrFN3O — CID 163736386

IUPAC(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCCC(C)(F)CN1[C@H](c2ccc(Br)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C23H27BrFN3O/c1-5-23(3,25)13-28-14(2)10-18-16(8-9-20-19(18)12-26-27-20)22(28)17-7-6-15(24)11-21(17)29-4/h6-9,11-12,14,22H,5,10,13H2,1-4H3,(H,26,27)/t14-,22+,23?/m1/s1
InChIKeyLDYSHCCWWLBVJL-IUFPCKGZSA-N
MW460.39 g/mol
LogP5.81
Rot. Bonds5

About (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 163736386) has the molecular formula C23H27BrFN3O and a molecular weight of 460.39 g/mol. Its IUPAC name is (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID163736386
Molecular FormulaC23H27BrFN3O
Molecular Weight460.39 g/mol
Exact Mass459.13
IUPAC Name(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCCC(C)(F)CN1[C@H](c2ccc(Br)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C
InChIInChI=1S/C23H27BrFN3O/c1-5-23(3,25)13-28-14(2)10-18-16(8-9-20-19(18)12-26-27-20)22(28)17-7-6-15(24)11-21(17)29-4/h6-9,11-12,14,22H,5,10,13H2,1-4H3,(H,26,27)/t14-,22+,23?/m1/s1
InChIKeyLDYSHCCWWLBVJL-IUFPCKGZSA-N
XLogP5.81
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
N-[4-[(8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 139374273
N-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134453506
2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 138514700
(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 134478361
(1R,3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 140865876
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-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
(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
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134477448
1-[5-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-pyridinyl]piperidine-4-carbaldehyde
CID 170727351
1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
CID 134458798

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 163736386) is (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is CCC(C)(F)CN1[C@H](c2ccc(Br)cc2OC)c2ccc3[nH]ncc3c2C[C@H]1C.
What is the InChIKey of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is LDYSHCCWWLBVJL-IUFPCKGZSA-N. The full InChI is InChI=1S/C23H27BrFN3O/c1-5-23(3,25)13-28-14(2)10-18-16(8-9-20-19(18)12-26-27-20)22(28)17-7-6-15(24)11-21(17)29-4/h6-9,11-12,14,22H,5,10,13H2,1-4H3,(H,26,27)/t14-,22+,23?/m1/s1.
What are the key properties of (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 460.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 163736386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).