2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol

C49H47F5N4O2 — CID 160802887

About 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol

2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol (PubChem CID 160802887) has the molecular formula C49H47F5N4O2 and a molecular weight of 818.93 g/mol. Its IUPAC name is 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol.

Molecular Properties

• Compound Name: 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol
• PubChem CID: 160802887
• Molecular Formula: C49H47F5N4O2
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.36
• IUPAC Name: 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol
• SMILES: CCC12CCC(=O)C=C1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC[C@@]12CC[C@](O)(C(F)(F)F)C=C1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C25H24F4N2O.C24H23FN2O/c1-2-23-10-11-24(32,25(27,28)29)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-30-31(22)20-8-6-19(26)7-9-20;1-2-24-11-10-21(28)14-18(24)5-3-4-16-13-23-17(12-22(16)24)15-26-27(23)20-8-6-19(25)7-9-20/h6-9,12-15,32H,2-5,10-11H2,1H3;6-9,12-15H,2-5,10-11H2,1H3/t23-,24-;/m1./s1
• InChIKey: SDHVKDVYNFDMLU-BNUOYOMZSA-N
• XLogP: 11.60
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol?

The IUPAC name of 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol (CID 160802887) is 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol.

What is the SMILES notation for 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol?

The canonical SMILES for 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol is CCC12CCC(=O)C=C1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC[C@@]12CC[C@](O)(C(F)(F)F)C=C1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol?

The InChIKey is SDHVKDVYNFDMLU-BNUOYOMZSA-N. The full InChI is InChI=1S/C25H24F4N2O.C24H23FN2O/c1-2-23-10-11-24(32,25(27,28)29)14-18(23)5-3-4-16-13-22-17(12-21(16)23)15-30-31(22)20-8-6-19(26)7-9-20;1-2-24-11-10-21(28)14-18(24)5-3-4-16-13-23-17(12-22(16)24)15-26-27(23)20-8-6-19(25)7-9-20/h6-9,12-15,32H,2-5,10-11H2,1H3;6-9,12-15H,2-5,10-11H2,1H3/t23-,24-;/m1./s1.

What are the key properties of 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol?

2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol has a molecular weight of 818.93 g/mol, XLogP of 11.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one;(2R,5R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-ol is sourced from PubChem (CID 160802887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).