(7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C48H56F2N8O5 — CID 170728273

About (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

(7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170728273) has the molecular formula C48H56F2N8O5 and a molecular weight of 863.02 g/mol. Its IUPAC name is (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

• Compound Name: (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• PubChem CID: 170728273
• Molecular Formula: C48H56F2N8O5
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.43
• IUPAC Name: (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• SMILES: C=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc(C8c9ccc%10[nH]ncc%10c9C[C@@H](C)N8CC(F)F)c(OC)c7)CC6)C5)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C48H56F2N8O5/c1-28-4-10-41(46(59)52-28)58-24-38-34(47(58)60)8-11-40-45(38)62-27-32-23-54(16-17-56(32)40)22-30-20-48(63-26-30)12-14-55(15-13-48)31-5-6-35(42(19-31)61-3)44-33-7-9-39-37(21-51-53-39)36(33)18-29(2)57(44)25-43(49)50/h5-9,11,19,21,29-30,32,41,43-44H,1,4,10,12-18,20,22-27H2,2-3H3,(H,51,53)(H,52,59)/t29-,30?,32-,41?,44?/m1/s1
• InChIKey: IPISGLLGLXZSNL-AJMXHGEHSA-N
• XLogP: 5.88
• TPSA: 118.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The IUPAC name of (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170728273) is (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

What is the SMILES notation for (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The canonical SMILES for (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc(C8c9ccc%10[nH]ncc%10c9C[C@@H](C)N8CC(F)F)c(OC)c7)CC6)C5)CCN43)C2=O)C(=O)N1.

What is the InChIKey of (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The InChIKey is IPISGLLGLXZSNL-AJMXHGEHSA-N. The full InChI is InChI=1S/C48H56F2N8O5/c1-28-4-10-41(46(59)52-28)58-24-38-34(47(58)60)8-11-40-45(38)62-27-32-23-54(16-17-56(32)40)22-30-20-48(63-26-30)12-14-55(15-13-48)31-5-6-35(42(19-31)61-3)44-33-7-9-39-37(21-51-53-39)36(33)18-29(2)57(44)25-43(49)50/h5-9,11,19,21,29-30,32,41,43-44H,1,4,10,12-18,20,22-27H2,2-3H3,(H,51,53)(H,52,59)/t29-,30?,32-,41?,44?/m1/s1.

What are the key properties of (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

(7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 863.02 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-[[8-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170728273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).