ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate

C29H25F3N2O5 — CID 71559804

About ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate

ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate (PubChem CID 71559804) has the molecular formula C29H25F3N2O5 and a molecular weight of 538.52 g/mol. Its IUPAC name is ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
• PubChem CID: 71559804
• Molecular Formula: C29H25F3N2O5
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.17
• IUPAC Name: ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate
• SMILES: CCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H25F3N2O5/c1-2-39-27(38)28-14-17-12-21(35)13-18(17)15-33(28)24(16-8-10-19(11-9-16)29(30,31)32)22-23(28)26(37)34(25(22)36)20-6-4-3-5-7-20/h3-11,13,17,22-24H,2,12,14-15H2,1H3/t17-,22-,23-,24-,28-/m1/s1
• InChIKey: OWZOVABNEPEVMR-FQXHTDITSA-N
• XLogP: 4.09
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?

The IUPAC name of ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate (CID 71559804) is ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate.

What is the SMILES notation for ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?

The canonical SMILES for ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate is CCOC(=O)[C@]12C[C@H]3CC(=O)C=C3CN1[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.

What is the InChIKey of ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?

The InChIKey is OWZOVABNEPEVMR-FQXHTDITSA-N. The full InChI is InChI=1S/C29H25F3N2O5/c1-2-39-27(38)28-14-17-12-21(35)13-18(17)15-33(28)24(16-8-10-19(11-9-16)29(30,31)32)22-23(28)26(37)34(25(22)36)20-6-4-3-5-7-20/h3-11,13,17,22-24H,2,12,14-15H2,1H3/t17-,22-,23-,24-,28-/m1/s1.

What are the key properties of ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate?

ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate has a molecular weight of 538.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S,9R,10S,14R,15S)-5,11,13-trioxo-12-phenyl-15-[4-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.0.03,7.010,14]pentadec-3-ene-9-carboxylate is sourced from PubChem (CID 71559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).