(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C39H26FNO3 — CID 99721429

About (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99721429) has the molecular formula C39H26FNO3 and a molecular weight of 575.64 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99721429
• Molecular Formula: C39H26FNO3
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.19
• IUPAC Name: (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H26FNO3/c40-29-21-23-30(24-22-29)41-35(42)33-34(36(41)43)39(28-19-11-4-12-20-28)32(26-15-7-2-8-16-26)31(25-13-5-1-6-14-25)38(33,37(39)44)27-17-9-3-10-18-27/h1-24,33-34H/t33-,34-,38-,39-/m0/s1
• InChIKey: PJMCXTRTCSZIJM-VVHYXOSJSA-N
• XLogP: 7.01
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99721429) is (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is PJMCXTRTCSZIJM-VVHYXOSJSA-N. The full InChI is InChI=1S/C39H26FNO3/c40-29-21-23-30(24-22-29)41-35(42)33-34(36(41)43)39(28-19-11-4-12-20-28)32(26-15-7-2-8-16-26)31(25-13-5-1-6-14-25)38(33,37(39)44)27-17-9-3-10-18-27/h1-24,33-34H/t33-,34-,38-,39-/m0/s1.

What are the key properties of (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 575.64 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99721429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).