3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione

C49H56F4N8O5 — CID 170728001

About 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione

3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione (PubChem CID 170728001) has the molecular formula C49H56F4N8O5 and a molecular weight of 913.03 g/mol. Its IUPAC name is 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
• PubChem CID: 170728001
• Molecular Formula: C49H56F4N8O5
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.43
• IUPAC Name: 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
• SMILES: CC(=O)CCC(C(C)=O)N1Cc2cc3c(cc2C1=O)OC[C@@H]1CN(CC(=O)N2CCC4(CC2)CCN(c2cc(F)c(C5c6ccc7[nH]ncc7c6C[C@@H](C)N5CC(F)F)c(F)c2)C4)CCN31
• InChI: InChI=1S/C49H56F4N8O5/c1-28-16-36-34(5-6-40-37(36)21-54-55-40)47(60(28)24-44(52)53)46-38(50)18-32(19-39(46)51)58-13-10-49(27-58)8-11-57(12-9-49)45(64)25-56-14-15-59-33(23-56)26-66-43-20-35-31(17-42(43)59)22-61(48(35)65)41(30(3)63)7-4-29(2)62/h5-6,17-21,28,33,41,44,47H,4,7-16,22-27H2,1-3H3,(H,54,55)/t28-,33+,41?,47?/m1/s1
• InChIKey: BYKVNLHVMFBWOR-LZUIICLRSA-N
• XLogP: 6.13
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The IUPAC name of 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione (CID 170728001) is 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione.

What is the SMILES notation for 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The canonical SMILES for 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione is CC(=O)CCC(C(C)=O)N1Cc2cc3c(cc2C1=O)OC[C@@H]1CN(CC(=O)N2CCC4(CC2)CCN(c2cc(F)c(C5c6ccc7[nH]ncc7c6C[C@@H](C)N5CC(F)F)c(F)c2)C4)CCN31.

What is the InChIKey of 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The InChIKey is BYKVNLHVMFBWOR-LZUIICLRSA-N. The full InChI is InChI=1S/C49H56F4N8O5/c1-28-16-36-34(5-6-40-37(36)21-54-55-40)47(60(28)24-44(52)53)46-38(50)18-32(19-39(46)51)58-13-10-49(27-58)8-11-57(12-9-49)45(64)25-56-14-15-59-33(23-56)26-66-43-20-35-31(17-42(43)59)22-61(48(35)65)41(30(3)63)7-4-29(2)62/h5-6,17-21,28,33,41,44,47H,4,7-16,22-27H2,1-3H3,(H,54,55)/t28-,33+,41?,47?/m1/s1.

What are the key properties of 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione has a molecular weight of 913.03 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[2-[2-[4-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione is sourced from PubChem (CID 170728001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).