1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea

C39H52ClFN2O5 — CID 4062754

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea (PubChem CID 4062754) has the molecular formula C39H52ClFN2O5 and a molecular weight of 683.31 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea
• PubChem CID: 4062754
• Molecular Formula: C39H52ClFN2O5
• Molecular Weight: 683.31 g/mol
• Exact Mass: 682.35
• IUPAC Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)NC(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C39H52ClFN2O5/c1-25(2)42-37(46)43(23-29-9-7-19-48-29)24-39(47)18-16-33-30-15-13-27(20-28(44)14-12-26(3)8-6-17-38(33,39)4)21-31(30)36(45)22-32-34(40)10-5-11-35(32)41/h5,8,10-11,13,15,21,25,28-29,33,44,47H,6-7,9,12,14,16-20,22-24H2,1-4H3,(H,42,46)
• InChIKey: DWJFKTPLHFQCSD-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.31
LogP ≤ 5	7.54
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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea?

The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea (CID 4062754) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea.

What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea?

The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)NC(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea?

The InChIKey is DWJFKTPLHFQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClFN2O5/c1-25(2)42-37(46)43(23-29-9-7-19-48-29)24-39(47)18-16-33-30-15-13-27(20-28(44)14-12-26(3)8-6-17-38(33,39)4)21-31(30)36(45)22-32-34(40)10-5-11-35(32)41/h5,8,10-11,13,15,21,25,28-29,33,44,47H,6-7,9,12,14,16-20,22-24H2,1-4H3,(H,42,46).

What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea?

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea has a molecular weight of 683.31 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-propan-2-ylurea is sourced from PubChem (CID 4062754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).