8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C33H36F2N6O2 — CID 110173116

About 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110173116) has the molecular formula C33H36F2N6O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

• Compound Name: 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
• PubChem CID: 110173116
• Molecular Formula: C33H36F2N6O2
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
• SMILES: CCc1nc(C)c2c(=O)n(CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c3ccc(OC)nc3n12
• InChI: InChI=1S/C33H36F2N6O2/c1-4-28-36-22(2)30-33(42)40(27-14-15-29(43-3)37-32(27)41(28)30)17-5-16-38-18-20-39(21-19-38)31(23-6-10-25(34)11-7-23)24-8-12-26(35)13-9-24/h6-15,31H,4-5,16-21H2,1-3H3
• InChIKey: CRPDYDIHGGLTIF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The IUPAC name of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110173116) is 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

What is the SMILES notation for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The canonical SMILES for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCc1nc(C)c2c(=O)n(CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c3ccc(OC)nc3n12.

What is the InChIKey of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

The InChIKey is CRPDYDIHGGLTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-4-28-36-22(2)30-33(42)40(27-14-15-29(43-3)37-32(27)41(28)30)17-5-16-38-18-20-39(21-19-38)31(23-6-10-25(34)11-7-23)24-8-12-26(35)13-9-24/h6-15,31H,4-5,16-21H2,1-3H3.

What are the key properties of 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?

8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 586.69 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110173116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).