1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C41H47FN2O3S — CID 4674367

About 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4674367) has the molecular formula C41H47FN2O3S and a molecular weight of 666.90 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 4674367
• Molecular Formula: C41H47FN2O3S
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.33
• IUPAC Name: 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C41H47FN2O3S/c1-37-14-11-30(45)24-39(37)17-18-41(31(25-39)36(46)33-23-27-5-3-4-6-32(27)48-33)34(37)12-15-38(2)35(41)13-16-40(38,47)26-43-19-21-44(22-20-43)29-9-7-28(42)8-10-29/h3-10,17-18,23,25,30,34-35,45,47H,11-16,19-22,24,26H2,1-2H3
• InChIKey: CFFBRALHSBLYEH-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
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 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The IUPAC name of 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4674367) is 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

What is the SMILES notation for 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The canonical SMILES for 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The InChIKey is CFFBRALHSBLYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN2O3S/c1-37-14-11-30(45)24-39(37)17-18-41(31(25-39)36(46)33-23-27-5-3-4-6-32(27)48-33)34(37)12-15-38(2)35(41)13-16-40(38,47)26-43-19-21-44(22-20-43)29-9-7-28(42)8-10-29/h3-10,17-18,23,25,30,34-35,45,47H,11-16,19-22,24,26H2,1-2H3.

What are the key properties of 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 666.90 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4674367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).