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

C50H48F8N4O4 — CID 86722412

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

(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (PubChem CID 86722412) has the molecular formula C50H48F8N4O4 and a molecular weight of 920.94 g/mol. Its IUPAC name is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.

Molecular Properties

• Compound Name: (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
• PubChem CID: 86722412
• Molecular Formula: C50H48F8N4O4
• Molecular Weight: 920.94 g/mol
• Exact Mass: 920.35
• IUPAC Name: (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
• SMILES: CC[C@@]12CC(=O)[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC[C@]12CC(=O)[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/2C25H24F4N2O2/c2*1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h2*6-11,14,17,33H,2-5,12-13H2,1H3/t2*17-,23-,24+/m10/s1
• InChIKey: YTMJQDOLXGDOOO-FGEZMMOKSA-N
• XLogP: 10.84
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.94
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (CID 86722412) is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.

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

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

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

The InChIKey is YTMJQDOLXGDOOO-FGEZMMOKSA-N. The full InChI is InChI=1S/2C25H24F4N2O2/c2*1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h2*6-11,14,17,33H,2-5,12-13H2,1H3/t2*17-,23-,24+/m10/s1.

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

(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one has a molecular weight of 920.94 g/mol, XLogP of 10.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one;(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one is sourced from PubChem (CID 86722412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).