(1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H38F3N5O6 — CID 89135091

About (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 89135091) has the molecular formula C36H38F3N5O6 and a molecular weight of 693.72 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 89135091
• Molecular Formula: C36H38F3N5O6
• Molecular Weight: 693.72 g/mol
• Exact Mass: 693.28
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C=Cc1coc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NOc5ccccc5)C[C@H]4/C=C\CCCCC[C@H](Nc4cccc(C(F)(F)F)c4)C(=O)N3C2)n1
• InChI: InChI=1S/C36H38F3N5O6/c1-2-25-22-48-34(41-25)49-28-19-30-31(45)42-35(33(47)43-50-27-15-8-6-9-16-27)20-24(35)12-7-4-3-5-10-17-29(32(46)44(30)21-28)40-26-14-11-13-23(18-26)36(37,38)39/h2,6-9,11-16,18,22,24,28-30,40H,1,3-5,10,17,19-21H2,(H,42,45)(H,43,47)/b12-7-/t24-,28-,29+,30+,35-/m1/s1
• InChIKey: ZQWMFKXEOROAKH-XFMSUZILSA-N
• XLogP: 5.67
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 89135091) is (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C=Cc1coc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NOc5ccccc5)C[C@H]4/C=C\CCCCC[C@H](Nc4cccc(C(F)(F)F)c4)C(=O)N3C2)n1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ZQWMFKXEOROAKH-XFMSUZILSA-N. The full InChI is InChI=1S/C36H38F3N5O6/c1-2-25-22-48-34(41-25)49-28-19-30-31(45)42-35(33(47)43-50-27-15-8-6-9-16-27)20-24(35)12-7-4-3-5-10-17-29(32(46)44(30)21-28)40-26-14-11-13-23(18-26)36(37,38)39/h2,6-9,11-16,18,22,24,28-30,40H,1,3-5,10,17,19-21H2,(H,42,45)(H,43,47)/b12-7-/t24-,28-,29+,30+,35-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 693.72 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[(4-ethenyl-1,3-oxazol-2-yl)oxy]-2,15-dioxo-N-phenoxy-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 89135091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).