1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

C41H48F2N2O5 — CID 4062757

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 4062757) has the molecular formula C41H48F2N2O5 and a molecular weight of 686.84 g/mol. Its IUPAC name is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• PubChem CID: 4062757
• Molecular Formula: C41H48F2N2O5
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.35
• IUPAC Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
• InChI: InChI=1S/C41H48F2N2O5/c1-27-8-6-19-40(2)35(18-20-41(40,49)26-45(25-32-11-7-21-50-32)39(48)44-30-9-4-3-5-10-30)33-16-13-28(22-31(46)15-12-27)23-34(33)38(47)29-14-17-36(42)37(43)24-29/h3-5,8-10,13-14,16-17,23-24,31-32,35,46,49H,6-7,11-12,15,18-22,25-26H2,1-2H3,(H,44,48)
• InChIKey: HHXHLIFQVACUDL-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
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 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 4062757) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.

What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The InChIKey is HHXHLIFQVACUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F2N2O5/c1-27-8-6-19-40(2)35(18-20-41(40,49)26-45(25-32-11-7-21-50-32)39(48)44-30-9-4-3-5-10-30)33-16-13-28(22-31(46)15-12-27)23-34(33)38(47)29-14-17-36(42)37(43)24-29/h3-5,8-10,13-14,16-17,23-24,31-32,35,46,49H,6-7,11-12,15,18-22,25-26H2,1-2H3,(H,44,48).

What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 686.84 g/mol, XLogP of 7.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 4062757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).