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

C50H48F8N4O4 — CID 86722378

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

2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde (PubChem CID 86722378) has the molecular formula C50H48F8N4O4 and a molecular weight of 920.94 g/mol. Its IUPAC name is 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde
• PubChem CID: 86722378
• Molecular Formula: C50H48F8N4O4
• Molecular Weight: 920.94 g/mol
• Exact Mass: 920.35
• IUPAC Name: 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde
• SMILES: O=CC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.O=CC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/2C25H24F4N2O2/c2*26-19-4-6-20(7-5-19)31-22-13-16-2-1-3-18-14-24(33,25(27,28)29)9-8-23(18,10-11-32)21(16)12-17(22)15-30-31/h2*4-7,11-13,15,18,33H,1-3,8-10,14H2/t2*18-,23+,24-/m10/s1
• InChIKey: NRDAGZAMYVSAKJ-PEIOCJNXSA-N
• XLogP: 10.84
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• 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

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde (CID 86722378) is 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde.

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

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

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

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

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

2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde has a molecular weight of 920.94 g/mol, XLogP of 10.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde;2-[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]acetaldehyde is sourced from PubChem (CID 86722378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).