(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H41F4N3O5S — CID 58176919

About (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176919) has the molecular formula C41H41F4N3O5S and a molecular weight of 763.85 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176919
• Molecular Formula: C41H41F4N3O5S
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.27
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1C[C@]2(C(=O)NOCc3ccc(C(F)(F)F)cc3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(F)cc4s3)C[C@@H]12
• InChI: InChI=1S/C41H41F4N3O5S/c42-31-17-18-33-36(20-31)54-39(46-33)53-32-21-34-35(49)23-40(38(51)47-52-25-27-13-15-29(16-14-27)41(43,44)45)22-30(40)12-8-3-1-2-7-11-28(37(50)48(34)24-32)19-26-9-5-4-6-10-26/h4-6,8-10,12-18,20,28,30,32,34H,1-3,7,11,19,21-25H2,(H,47,51)/b12-8-/t28-,30+,32-,34+,40-/m1/s1
• InChIKey: HZSLIYFAKOMISW-HLMGXVAKSA-N
• XLogP: 8.40
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176919) is (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1C[C@]2(C(=O)NOCc3ccc(C(F)(F)F)cc3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(F)cc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is HZSLIYFAKOMISW-HLMGXVAKSA-N. The full InChI is InChI=1S/C41H41F4N3O5S/c42-31-17-18-33-36(20-31)54-39(46-33)53-32-21-34-35(49)23-40(38(51)47-52-25-27-13-15-29(16-14-27)41(43,44)45)22-30(40)12-8-3-1-2-7-11-28(37(50)48(34)24-32)19-26-9-5-4-6-10-26/h4-6,8-10,12-18,20,28,30,32,34H,1-3,7,11,19,21-25H2,(H,47,51)/b12-8-/t28-,30+,32-,34+,40-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 763.85 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-N-[[4-(trifluoromethyl)phenyl]methoxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).