3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C37H39F2NO4 — CID 3597937

About 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3597937) 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3597937
• 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1
• InChI: InChI=1S/C37H39F2NO4/c1-33-13-10-25(41)19-35(33)16-17-37(26(20-35)31(42)24-8-9-27(38)28(39)18-24)29(33)11-14-34(2)30(37)12-15-36(34)22-40(32(43)44-36)21-23-6-4-3-5-7-23/h3-9,16-18,20,25,29-30,41H,10-15,19,21-22H2,1-2H3
• InChIKey: HZJQNWOKRMGSKT-UHFFFAOYSA-N
• XLogP: 7.40
• 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	7.40
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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The IUPAC name of 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3597937) is 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

What is the SMILES notation for 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The canonical SMILES for 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC21CN(Cc2ccccc2)C(=O)O1.

What is the InChIKey of 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

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

What are the key properties of 3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

3-benzyl-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 599.72 g/mol, XLogP of 7.40, 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'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).