2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone

C42H42ClF2N7O2S — CID 176845370

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone (PubChem CID 176845370) has the molecular formula C42H42ClF2N7O2S and a molecular weight of 782.36 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone
• PubChem CID: 176845370
• Molecular Formula: C42H42ClF2N7O2S
• Molecular Weight: 782.36 g/mol
• Exact Mass: 781.28
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(OCCNCc3cc(F)cc4c3ccn4Cc3ccc(F)cc3)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C42H42ClF2N7O2S/c1-25-26(2)55-42-39(25)40(29-6-8-31(43)9-7-29)47-36(41-49-48-27(3)52(41)42)22-38(53)50-16-12-34(13-17-50)54-19-15-46-23-30-20-33(45)21-37-35(30)14-18-51(37)24-28-4-10-32(44)11-5-28/h4-11,14,18,20-21,34,36,46H,12-13,15-17,19,22-24H2,1-3H3/t36-/m0/s1
• InChIKey: YJUARWQIRRLTDE-BHVANESWSA-N
• XLogP: 8.27
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.36
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone (CID 176845370) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(OCCNCc3cc(F)cc4c3ccn4Cc3ccc(F)cc3)CC1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone?

The InChIKey is YJUARWQIRRLTDE-BHVANESWSA-N. The full InChI is InChI=1S/C42H42ClF2N7O2S/c1-25-26(2)55-42-39(25)40(29-6-8-31(43)9-7-29)47-36(41-49-48-27(3)52(41)42)22-38(53)50-16-12-34(13-17-50)54-19-15-46-23-30-20-33(45)21-37-35(30)14-18-51(37)24-28-4-10-32(44)11-5-28/h4-11,14,18,20-21,34,36,46H,12-13,15-17,19,22-24H2,1-3H3/t36-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone has a molecular weight of 782.36 g/mol, XLogP of 8.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 176845370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).