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

C42H51ClFNO3 — CID 3321928

IUPAC1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C42H51ClFNO3/c1-38-16-11-30(46)25-40(38)19-20-42(32(26-40)35(47)24-31-33(43)9-6-10-34(31)44)36(38)12-17-39(2)37(42)13-18-41(39,48)27-45-21-14-29(15-22-45)23-28-7-4-3-5-8-28/h3-10,19-20,26,29-30,36-37,46,48H,11-18,21-25,27H2,1-2H3
InChIKeyWPFZODVLNCZJGZ-UHFFFAOYSA-N
MW672.33 g/mol
LogP8.14
Rot. Bonds7

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

1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 3321928) has the molecular formula C42H51ClFNO3 and a molecular weight of 672.33 g/mol. Its IUPAC name is 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID3321928
Molecular FormulaC42H51ClFNO3
Molecular Weight672.33 g/mol
Exact Mass671.35
IUPAC Name1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C42H51ClFNO3/c1-38-16-11-30(46)25-40(38)19-20-42(32(26-40)35(47)24-31-33(43)9-6-10-34(31)44)36(38)12-17-39(2)37(42)13-18-41(39,48)27-45-21-14-29(15-22-45)23-28-7-4-3-5-8-28/h3-10,19-20,26,29-30,36-37,46,48H,11-18,21-25,27H2,1-2H3
InChIKeyWPFZODVLNCZJGZ-UHFFFAOYSA-N
XLogP8.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.33
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 3321928) is 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is WPFZODVLNCZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClFNO3/c1-38-16-11-30(46)25-40(38)19-20-42(32(26-40)35(47)24-31-33(43)9-6-10-34(31)44)36(38)12-17-39(2)37(42)13-18-41(39,48)27-45-21-14-29(15-22-45)23-28-7-4-3-5-8-28/h3-10,19-20,26,29-30,36-37,46,48H,11-18,21-25,27H2,1-2H3.
What are the key properties of 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 672.33 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 3321928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).