3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane

C32H30FN7S — CID 172588032

About 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane

3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane (PubChem CID 172588032) has the molecular formula C32H30FN7S and a molecular weight of 563.71 g/mol. Its IUPAC name is 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane.

Molecular Properties

• Compound Name: 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane
• PubChem CID: 172588032
• Molecular Formula: C32H30FN7S
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane
• SMILES: C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c3sc3nc(C)nc(N5CC6CCC(C5)N6)c34)c12.CCC
• InChI: InChI=1S/C29H22FN7S.C3H8/c1-3-18-21(30)7-4-15-10-22-20(11-32-36-22)24(23(15)18)26-27-19(8-9-31-26)25-28(33-14(2)34-29(25)38-27)37-12-16-5-6-17(13-37)35-16;1-3-2/h1,4,7-11,16-17,35H,5-6,12-13H2,2H3,(H,32,36);3H2,1-2H3
• InChIKey: YSCICJLNFWOBFT-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane?

The IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane (CID 172588032) is 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane.

What is the SMILES notation for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane?

The canonical SMILES for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane is C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c3sc3nc(C)nc(N5CC6CCC(C5)N6)c34)c12.CCC.

What is the InChIKey of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane?

The InChIKey is YSCICJLNFWOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7S.C3H8/c1-3-18-21(30)7-4-15-10-22-20(11-32-36-22)24(23(15)18)26-27-19(8-9-31-26)25-28(33-14(2)34-29(25)38-27)37-12-16-5-6-17(13-37)35-16;1-3-2/h1,4,7-11,16-17,35H,5-6,12-13H2,2H3,(H,32,36);3H2,1-2H3.

What are the key properties of 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane?

3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane has a molecular weight of 563.71 g/mol, XLogP of 6.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane is sourced from PubChem (CID 172588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).