[5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C43H49F2N7O5S — CID 170727529

About [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

[5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170727529) has the molecular formula C43H49F2N7O5S and a molecular weight of 813.97 g/mol. Its IUPAC name is [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170727529
• Molecular Formula: C43H49F2N7O5S
• Molecular Weight: 813.97 g/mol
• Exact Mass: 813.35
• IUPAC Name: [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CSN1CCc2c([nH]c3ccccc23)C1.Cc1c(F)cc(N2CCC(CN3CCN4c5cc6c(cc5OCC4C3)C(=O)N(C3CCC(=O)NC3=O)C6)CC2)cc1OF
• InChI: InChI=1S/C31H35F2N5O5.C12H14N2S/c1-18-24(32)11-21(12-27(18)43-33)36-6-4-19(5-7-36)14-35-8-9-37-22(16-35)17-42-28-13-23-20(10-26(28)37)15-38(31(23)41)25-2-3-29(39)34-30(25)40;1-15-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h10-13,19,22,25H,2-9,14-17H2,1H3,(H,34,39,40);2-5,13H,6-8H2,1H3
• InChIKey: FYYYCIIYFKRFTC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.97
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170727529) is [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CSN1CCc2c([nH]c3ccccc23)C1.Cc1c(F)cc(N2CCC(CN3CCN4c5cc6c(cc5OCC4C3)C(=O)N(C3CCC(=O)NC3=O)C6)CC2)cc1OF.

What is the InChIKey of [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is FYYYCIIYFKRFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O5.C12H14N2S/c1-18-24(32)11-21(12-27(18)43-33)36-6-4-19(5-7-36)14-35-8-9-37-22(16-35)17-42-28-13-23-20(10-26(28)37)15-38(31(23)41)25-2-3-29(39)34-30(25)40;1-15-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h10-13,19,22,25H,2-9,14-17H2,1H3,(H,34,39,40);2-5,13H,6-8H2,1H3.

What are the key properties of [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

[5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 813.97 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).