17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C35H41F2NO5 — CID 3627045

About 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3627045) has the molecular formula C35H41F2NO5 and a molecular weight of 593.71 g/mol. Its IUPAC name is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 3627045
• Molecular Formula: C35H41F2NO5
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.30
• IUPAC Name: 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: CC1=CCCC2(C)C(CCC23CN(CC2CCCO2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
• InChI: InChI=1S/C35H41F2NO5/c1-22-5-3-14-34(2)29(13-15-35(34)21-38(33(41)43-35)20-26-6-4-16-42-26)27-11-8-23(17-25(39)10-7-22)18-28(27)32(40)24-9-12-30(36)31(37)19-24/h5,8-9,11-12,18-19,25-26,29,39H,3-4,6-7,10,13-17,20-21H2,1-2H3
• InChIKey: LVZLUDNSQHIICM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3627045) is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

What is the SMILES notation for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCCC2(C)C(CCC23CN(CC2CCCO2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.

What is the InChIKey of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is LVZLUDNSQHIICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2NO5/c1-22-5-3-14-34(2)29(13-15-35(34)21-38(33(41)43-35)20-26-6-4-16-42-26)27-11-8-23(17-25(39)10-7-22)18-28(27)32(40)24-9-12-30(36)31(37)19-24/h5,8-9,11-12,18-19,25-26,29,39H,3-4,6-7,10,13-17,20-21H2,1-2H3.

What are the key properties of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 593.71 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(oxolan-2-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 3627045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).