12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C59H58F8N8O6S2 — CID 156521269

About 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156521269) has the molecular formula C59H58F8N8O6S2 and a molecular weight of 1191.28 g/mol. Its IUPAC name is 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156521269
• Molecular Formula: C59H58F8N8O6S2
• Molecular Weight: 1191.28 g/mol
• Exact Mass: 1190.38
• IUPAC Name: 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC3COCC/C=C/C(=O)N2[C@H](C)CN(c3nc(=O)n4c5c(c(-c6ccc(F)cc6)c(C(F)(F)F)cc35)SCC4COC3CC3)C[C@@H]2C)C[C@@H]1C
• InChI: InChI=1S/C59H58F8N8O6S2/c1-6-46(76)72-31(2)23-70(24-32(72)3)54-42-21-44(58(62,63)64)48(35-10-14-37(60)15-11-35)52-50(42)74(56(78)68-54)39(29-82-52)27-80-20-8-7-9-47(77)73-33(4)25-71(26-34(73)5)55-43-22-45(59(65,66)67)49(36-12-16-38(61)17-13-36)53-51(43)75(57(79)69-55)40(30-83-53)28-81-41-18-19-41/h6-7,9-17,21-22,31-34,39-41H,1,8,18-20,23-30H2,2-5H3/b9-7+/t31-,32+,33-,34+,39?,40?
• InChIKey: VLIYQWWJJMOITR-YJCLYJFVSA-N
• XLogP: 10.93
• TPSA: 135.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.28
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156521269) is 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC3COCC/C=C/C(=O)N2[C@H](C)CN(c3nc(=O)n4c5c(c(-c6ccc(F)cc6)c(C(F)(F)F)cc35)SCC4COC3CC3)C[C@@H]2C)C[C@@H]1C.

What is the InChIKey of 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is VLIYQWWJJMOITR-YJCLYJFVSA-N. The full InChI is InChI=1S/C59H58F8N8O6S2/c1-6-46(76)72-31(2)23-70(24-32(72)3)54-42-21-44(58(62,63)64)48(35-10-14-37(60)15-11-35)52-50(42)74(56(78)68-54)39(29-82-52)27-80-20-8-7-9-47(77)73-33(4)25-71(26-34(73)5)55-43-22-45(59(65,66)67)49(36-12-16-38(61)17-13-36)53-51(43)75(57(79)69-55)40(30-83-53)28-81-41-18-19-41/h6-7,9-17,21-22,31-34,39-41H,1,8,18-20,23-30H2,2-5H3/b9-7+/t31-,32+,33-,34+,39?,40?.

What are the key properties of 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 1191.28 g/mol, XLogP of 10.93, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(E)-5-[(2S,6R)-4-[12-(cyclopropyloxymethyl)-8-(4-fluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]-5-oxopent-3-enoxy]methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156521269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).