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

C37H39F2NO4 — CID 4081850

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

3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 4081850) has the molecular formula C37H39F2NO4 and a molecular weight of 599.72 g/mol. Its IUPAC name is 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 4081850
• Molecular Formula: C37H39F2NO4
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.28
• IUPAC Name: 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[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(Cc2ccccc2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
• InChI: InChI=1S/C37H39F2NO4/c1-24-7-6-17-36(2)31(16-18-37(36)23-40(35(43)44-37)22-25-8-4-3-5-9-25)29-14-11-26(19-28(41)13-10-24)20-30(29)34(42)27-12-15-32(38)33(39)21-27/h3-5,7-9,11-12,14-15,20-21,28,31,41H,6,10,13,16-19,22-23H2,1-2H3
• InChIKey: UFAGSZONBRCXER-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 4081850) is 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[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 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[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(Cc2ccccc2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.

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

The InChIKey is UFAGSZONBRCXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2NO4/c1-24-7-6-17-36(2)31(16-18-37(36)23-40(35(43)44-37)22-25-8-4-3-5-9-25)29-14-11-26(19-28(41)13-10-24)20-30(29)34(42)27-12-15-32(38)33(39)21-27/h3-5,7-9,11-12,14-15,20-21,28,31,41H,6,10,13,16-19,22-23H2,1-2H3.

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

3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[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 599.72 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[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 4081850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).