(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C27H35F3N4O2 — CID 139374330

IUPAC(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOC1=CC(OC2CN(CCCF)C2)=CC(C)C1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C27H35F3N4O2/c1-16-9-18(36-19-13-33(14-19)8-4-7-28)11-24(35-3)26(16)27-20-5-6-23-22(12-31-32-23)21(20)10-17(2)34(27)15-25(29)30/h5-6,9,11-12,16-17,19,25-27H,4,7-8,10,13-15H2,1-3H3,(H,31,32)/t16?,17-,26?,27+/m1/s1
InChIKeyKWBNPRGLTSQLLW-HXCSTXLESA-N
MW504.60 g/mol
LogP4.86
Rot. Bonds9

About (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 139374330) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID139374330
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOC1=CC(OC2CN(CCCF)C2)=CC(C)C1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C27H35F3N4O2/c1-16-9-18(36-19-13-33(14-19)8-4-7-28)11-24(35-3)26(16)27-20-5-6-23-22(12-31-32-23)21(20)10-17(2)34(27)15-25(29)30/h5-6,9,11-12,16-17,19,25-27H,4,7-8,10,13-15H2,1-3H3,(H,31,32)/t16?,17-,26?,27+/m1/s1
InChIKeyKWBNPRGLTSQLLW-HXCSTXLESA-N
XLogP4.86
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 139374330) is (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is COC1=CC(OC2CN(CCCF)C2)=CC(C)C1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is KWBNPRGLTSQLLW-HXCSTXLESA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-16-9-18(36-19-13-33(14-19)8-4-7-28)11-24(35-3)26(16)27-20-5-6-23-22(12-31-32-23)21(20)10-17(2)34(27)15-25(29)30/h5-6,9,11-12,16-17,19,25-27H,4,7-8,10,13-15H2,1-3H3,(H,31,32)/t16?,17-,26?,27+/m1/s1.
What are the key properties of (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 504.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R)-7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 139374330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).