(2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

C63H59F5N4O2 — CID 159182516

About (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

(2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 159182516) has the molecular formula C63H59F5N4O2 and a molecular weight of 999.18 g/mol. Its IUPAC name is (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

• Compound Name: (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
• PubChem CID: 159182516
• Molecular Formula: C63H59F5N4O2
• Molecular Weight: 999.18 g/mol
• Exact Mass: 998.46
• IUPAC Name: (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
• SMILES: CC[C@@]12C/C(=C\c3ccccc3)C(=O)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC[C@@]12C/C(=C\c3ccccc3)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C32H30F4N2O.C31H29FN2O/c1-2-30-18-25(15-21-7-4-3-5-8-21)31(39,32(34,35)36)19-24(30)10-6-9-22-17-29-23(16-28(22)30)20-37-38(29)27-13-11-26(33)12-14-27;1-2-31-19-23(15-21-7-4-3-5-8-21)30(35)18-25(31)10-6-9-22-17-29-24(16-28(22)31)20-33-34(29)27-13-11-26(32)12-14-27/h3-5,7-8,11-17,20,24,39H,2,6,9-10,18-19H2,1H3;3-5,7-8,11-17,20,25H,2,6,9-10,18-19H2,1H3/b25-15+;23-15+/t24-,30-,31+;25-,31-/m11/s1
• InChIKey: KNBSICRJYPBOJO-HPRGGSAUSA-N
• XLogP: 15.15
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.18
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?

The IUPAC name of (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 159182516) is (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

What is the SMILES notation for (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?

The canonical SMILES for (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is CC[C@@]12C/C(=C\c3ccccc3)C(=O)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC[C@@]12C/C(=C\c3ccccc3)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?

The InChIKey is KNBSICRJYPBOJO-HPRGGSAUSA-N. The full InChI is InChI=1S/C32H30F4N2O.C31H29FN2O/c1-2-30-18-25(15-21-7-4-3-5-8-21)31(39,32(34,35)36)19-24(30)10-6-9-22-17-29-23(16-28(22)30)20-37-38(29)27-13-11-26(33)12-14-27;1-2-31-19-23(15-21-7-4-3-5-8-21)30(35)18-25(31)10-6-9-22-17-29-24(16-28(22)31)20-33-34(29)27-13-11-26(32)12-14-27/h3-5,7-8,11-17,20,24,39H,2,6,9-10,18-19H2,1H3;3-5,7-8,11-17,20,25H,2,6,9-10,18-19H2,1H3/b25-15+;23-15+/t24-,30-,31+;25-,31-/m11/s1.

What are the key properties of (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?

(2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 999.18 g/mol, XLogP of 15.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4E,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one;(2R,4E,5S,7R)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 159182516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).