3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C42H49ClFN3O4 — CID 4301190

About 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4301190) has the molecular formula C42H49ClFN3O4 and a molecular weight of 714.32 g/mol. Its IUPAC name is 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 4301190
• Molecular Formula: C42H49ClFN3O4
• Molecular Weight: 714.32 g/mol
• Exact Mass: 713.34
• IUPAC Name: 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C42H49ClFN3O4/c1-38-15-10-27(48)23-40(38)18-19-42(29(24-40)34(49)22-28-30(43)6-5-7-31(28)44)35(38)11-16-39(2)36(42)12-17-41(39,51)25-46-20-13-26(14-21-46)47-33-9-4-3-8-32(33)45-37(47)50/h3-9,18-19,24,26-27,35-36,48,51H,10-17,20-23,25H2,1-2H3,(H,45,50)
• InChIKey: SGESCFHWUXGRGP-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 98.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.32
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4301190) is 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is SGESCFHWUXGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClFN3O4/c1-38-15-10-27(48)23-40(38)18-19-42(29(24-40)34(49)22-28-30(43)6-5-7-31(28)44)35(38)11-16-39(2)36(42)12-17-41(39,51)25-46-20-13-26(14-21-46)47-33-9-4-3-8-32(33)45-37(47)50/h3-9,18-19,24,26-27,35-36,48,51H,10-17,20-23,25H2,1-2H3,(H,45,50).

What are the key properties of 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 714.32 g/mol, XLogP of 7.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 4301190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).