(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C28H34F2N4O2 — CID 134453463

IUPAC(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C28H34F2N4O2/c1-18-12-23-21(6-7-25-24(23)14-31-32-25)27(34(18)17-28(30)8-9-28)22-5-4-19(13-26(22)35-2)36-20-15-33(16-20)11-3-10-29/h4-7,13-14,18,20,27H,3,8-12,15-17H2,1-2H3,(H,31,32)/t18-,27+/m1/s1
InChIKeyMRUYVXJFVOSZEV-CLYVBNDRSA-N
MW496.60 g/mol
LogP4.83
Rot. Bonds9

About (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 134453463) has the molecular formula C28H34F2N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID134453463
Molecular FormulaC28H34F2N4O2
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C28H34F2N4O2/c1-18-12-23-21(6-7-25-24(23)14-31-32-25)27(34(18)17-28(30)8-9-28)22-5-4-19(13-26(22)35-2)36-20-15-33(16-20)11-3-10-29/h4-7,13-14,18,20,27H,3,8-12,15-17H2,1-2H3,(H,31,32)/t18-,27+/m1/s1
InChIKeyMRUYVXJFVOSZEV-CLYVBNDRSA-N
XLogP4.83
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-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 (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 134453463) is (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is COc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is MRUYVXJFVOSZEV-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c1-18-12-23-21(6-7-25-24(23)14-31-32-25)27(34(18)17-28(30)8-9-28)22-5-4-19(13-26(22)35-2)36-20-15-33(16-20)11-3-10-29/h4-7,13-14,18,20,27H,3,8-12,15-17H2,1-2H3,(H,31,32)/t18-,27+/m1/s1.
What are the key properties of (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 496.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 134453463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).