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

C28H35BrFN3O3 — CID 175740413

IUPAC6-(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
SMILESCOCC(C)(F)CN1C(C)Cc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cc1OC
InChIInChI=1S/C28H35BrFN3O3/c1-18-13-22-20(10-11-24-23(22)15-31-33(24)26-7-5-6-12-36-26)27(32(18)16-28(2,30)17-34-3)21-9-8-19(29)14-25(21)35-4/h8-11,14-15,18,26-27H,5-7,12-13,16-17H2,1-4H3
InChIKeyUDEVPSUIAJULOM-UHFFFAOYSA-N
MW560.51 g/mol
LogP6.22
Rot. Bonds7

About 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

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 (PubChem CID 175740413) has the molecular formula C28H35BrFN3O3 and a molecular weight of 560.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID175740413
Molecular FormulaC28H35BrFN3O3
Molecular Weight560.51 g/mol
Exact Mass559.18
IUPAC Name6-(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
SMILESCOCC(C)(F)CN1C(C)Cc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cc1OC
InChIInChI=1S/C28H35BrFN3O3/c1-18-13-22-20(10-11-24-23(22)15-31-33(24)26-7-5-6-12-36-26)27(32(18)16-28(2,30)17-34-3)21-9-8-19(29)14-25(21)35-4/h8-11,14-15,18,26-27H,5-7,12-13,16-17H2,1-4H3
InChIKeyUDEVPSUIAJULOM-UHFFFAOYSA-N
XLogP6.22
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(F)CN1C(C)Cc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cc1OC.
What is the InChIKey of 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?
The InChIKey is UDEVPSUIAJULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrFN3O3/c1-18-13-22-20(10-11-24-23(22)15-31-33(24)26-7-5-6-12-36-26)27(32(18)16-28(2,30)17-34-3)21-9-8-19(29)14-25(21)35-4/h8-11,14-15,18,26-27H,5-7,12-13,16-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 560.51 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175740413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).