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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

C46H52F2N2O7 — CID 4101874

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 4101874) has the molecular formula C46H52F2N2O7 and a molecular weight of 782.93 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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 4101874
• Molecular Formula: C46H52F2N2O7
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.37
• 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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C46H52F2N2O7/c1-29-7-6-21-45(2)39(37-18-9-30(23-34(51)14-8-29)24-38(37)43(52)31-11-19-40(47)41(48)25-31)20-22-46(45,54)28-50(27-32-10-15-36(56-4)26-42(32)57-5)44(53)49-33-12-16-35(55-3)17-13-33/h7,9-13,15-19,24-26,34,39,51,54H,6,8,14,20-23,27-28H2,1-5H3,(H,49,53)
• InChIKey: OBZPXONLOOHVGJ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (CID 4101874) 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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is OBZPXONLOOHVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N2O7/c1-29-7-6-21-45(2)39(37-18-9-30(23-34(51)14-8-29)24-38(37)43(52)31-11-19-40(47)41(48)25-31)20-22-46(45,54)28-50(27-32-10-15-36(56-4)26-42(32)57-5)44(53)49-33-12-16-35(55-3)17-13-33/h7,9-13,15-19,24-26,34,39,51,54H,6,8,14,20-23,27-28H2,1-5H3,(H,49,53).

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 782.93 g/mol, XLogP of 8.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 4101874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).