(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde

C60H72F8N4O4Si2 — CID 86722372

About (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde

(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde (PubChem CID 86722372) has the molecular formula C60H72F8N4O4Si2 and a molecular weight of 1121.42 g/mol. Its IUPAC name is (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde
• PubChem CID: 86722372
• Molecular Formula: C60H72F8N4O4Si2
• Molecular Weight: 1121.42 g/mol
• Exact Mass: 1120.50
• IUPAC Name: (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde
• SMILES: CC[Si](CC)(CC)O[C@@]1(C(F)(F)F)CC[C@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1.CC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
• InChI: InChI=1S/2C30H36F4N2O2Si/c2*1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-37)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-35-36(27)25-12-10-24(31)11-13-25/h2*10-13,16-17,19-20,23H,4-9,14-15,18H2,1-3H3/t2*23-,28+,29-/m10/s1
• InChIKey: YKLGMJPSPDOQMZ-PEZATSNHSA-N
• XLogP: 16.12
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.42
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde (CID 86722372) is (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde.

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

The canonical SMILES for (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde is CC[Si](CC)(CC)O[C@@]1(C(F)(F)F)CC[C@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1.CC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.

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

The InChIKey is YKLGMJPSPDOQMZ-PEZATSNHSA-N. The full InChI is InChI=1S/2C30H36F4N2O2Si/c2*1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-37)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-35-36(27)25-12-10-24(31)11-13-25/h2*10-13,16-17,19-20,23H,4-9,14-15,18H2,1-3H3/t2*23-,28+,29-/m10/s1.

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

(2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde has a molecular weight of 1121.42 g/mol, XLogP of 16.12, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,7R)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde is sourced from PubChem (CID 86722372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).