5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate

C65H73F5N4O7S — CID 91325067

About 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate

5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate (PubChem CID 91325067) has the molecular formula C65H73F5N4O7S and a molecular weight of 1149.38 g/mol. Its IUPAC name is 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate
• PubChem CID: 91325067
• Molecular Formula: C65H73F5N4O7S
• Molecular Weight: 1149.38 g/mol
• Exact Mass: 1148.51
• IUPAC Name: 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate
• SMILES: CC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2cc(OS(=O)(=O)C(F)(F)F)ncc2-3)OC(C)(C)O1.CC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2ccncc2-3)OC(C)(C)O1
• InChI: InChI=1S/C33H36F4N2O5S.C32H37FN2O2/c1-6-23-17-24(43-32(4,5)42-23)14-15-26-29(20-10-12-22(34)13-11-20)25-9-7-8-21-16-28(44-45(40,41)33(35,36)37)38-18-27(21)31(25)39-30(26)19(2)3;1-6-24-18-25(37-32(4,5)36-24)14-15-27-29(22-10-12-23(33)13-11-22)26-9-7-8-21-16-17-34-19-28(21)31(26)35-30(27)20(2)3/h10-16,18-19,23-24H,6-9,17H2,1-5H3;10-17,19-20,24-25H,6-9,18H2,1-5H3/b2*15-14+/t23-,24+;24-,25+/m00/s1
• InChIKey: VJTRWPBCIMAWLJ-ASQZDSLISA-N
• XLogP: 16.02
• TPSA: 131.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.38
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate?

The IUPAC name of 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate (CID 91325067) is 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate.

What is the SMILES notation for 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate?

The canonical SMILES for 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate is CC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2cc(OS(=O)(=O)C(F)(F)F)ncc2-3)OC(C)(C)O1.CC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2ccncc2-3)OC(C)(C)O1.

What is the InChIKey of 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate?

The InChIKey is VJTRWPBCIMAWLJ-ASQZDSLISA-N. The full InChI is InChI=1S/C33H36F4N2O5S.C32H37FN2O2/c1-6-23-17-24(43-32(4,5)42-23)14-15-26-29(20-10-12-22(34)13-11-20)25-9-7-8-21-16-28(44-45(40,41)33(35,36)37)38-18-27(21)31(25)39-30(26)19(2)3;1-6-24-18-25(37-32(4,5)36-24)14-15-27-29(22-10-12-23(33)13-11-22)26-9-7-8-21-16-17-34-19-28(21)31(26)35-30(27)20(2)3/h10-16,18-19,23-24H,6-9,17H2,1-5H3;10-17,19-20,24-25H,6-9,18H2,1-5H3/b2*15-14+/t23-,24+;24-,25+/m00/s1.

What are the key properties of 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate?

5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate has a molecular weight of 1149.38 g/mol, XLogP of 16.02, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene;[5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91325067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).