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

C33H39F2NO4 — CID 3398725

IUPAC17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCCCN1CC2(CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)OC1=O
InChIInChI=1S/C33H39F2NO4/c1-4-16-36-20-33(40-31(36)39)15-13-27-25-11-8-22(17-24(37)10-7-21(2)6-5-14-32(27,33)3)18-26(25)30(38)23-9-12-28(34)29(35)19-23/h6,8-9,11-12,18-19,24,27,37H,4-5,7,10,13-17,20H2,1-3H3
InChIKeyQDYDARALHRFCET-UHFFFAOYSA-N
MW551.67 g/mol
LogP7.10
Rot. Bonds4

About 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[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-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3398725) has the molecular formula C33H39F2NO4 and a molecular weight of 551.67 g/mol. Its IUPAC name is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID3398725
Molecular FormulaC33H39F2NO4
Molecular Weight551.67 g/mol
Exact Mass551.28
IUPAC Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCCCN1CC2(CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)OC1=O
InChIInChI=1S/C33H39F2NO4/c1-4-16-36-20-33(40-31(36)39)15-13-27-25-11-8-22(17-24(37)10-7-21(2)6-5-14-32(27,33)3)18-26(25)30(38)23-9-12-28(34)29(35)19-23/h6,8-9,11-12,18-19,24,27,37H,4-5,7,10,13-17,20H2,1-3H3
InChIKeyQDYDARALHRFCET-UHFFFAOYSA-N
XLogP7.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[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-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3398725) is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[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-propylspiro[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-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CCCN1CC2(CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)OC1=O.
What is the InChIKey of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is QDYDARALHRFCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2NO4/c1-4-16-36-20-33(40-31(36)39)15-13-27-25-11-8-22(17-24(37)10-7-21(2)6-5-14-32(27,33)3)18-26(25)30(38)23-9-12-28(34)29(35)19-23/h6,8-9,11-12,18-19,24,27,37H,4-5,7,10,13-17,20H2,1-3H3.
What are the key properties of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[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-propylspiro[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 551.67 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[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 3398725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).