1-[5-[(4-acetylpiperazin-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

C36H46ClFN2O4 — CID 3374888

IUPAC1-[5-[(4-acetylpiperazin-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
SMILESCC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C36H46ClFN2O4/c1-23(41)40-17-15-39(16-18-40)22-35(44)12-9-31-33(35,3)11-8-30-32(2)10-7-24(42)20-34(32)13-14-36(30,31)26(21-34)29(43)19-25-27(37)5-4-6-28(25)38/h4-6,13-14,21,24,30-31,42,44H,7-12,15-20,22H2,1-3H3
InChIKeyHRMUGOZZILSETR-UHFFFAOYSA-N
MW625.23 g/mol
LogP5.35
Rot. Bonds5

About 1-[5-[(4-acetylpiperazin-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-acetylpiperazin-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 3374888) has the molecular formula C36H46ClFN2O4 and a molecular weight of 625.23 g/mol. Its IUPAC name is 1-[5-[(4-acetylpiperazin-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-acetylpiperazin-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 CID3374888
Molecular FormulaC36H46ClFN2O4
Molecular Weight625.23 g/mol
Exact Mass624.31
IUPAC Name1-[5-[(4-acetylpiperazin-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
SMILESCC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C36H46ClFN2O4/c1-23(41)40-17-15-39(16-18-40)22-35(44)12-9-31-33(35,3)11-8-30-32(2)10-7-24(42)20-34(32)13-14-36(30,31)26(21-34)29(43)19-25-27(37)5-4-6-28(25)38/h4-6,13-14,21,24,30-31,42,44H,7-12,15-20,22H2,1-3H3
InChIKeyHRMUGOZZILSETR-UHFFFAOYSA-N
XLogP5.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.23
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-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 3374888) is 1-[5-[(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-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 CC(=O)N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)CC1.
What is the InChIKey of 1-[5-[(4-acetylpiperazin-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 HRMUGOZZILSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClFN2O4/c1-23(41)40-17-15-39(16-18-40)22-35(44)12-9-31-33(35,3)11-8-30-32(2)10-7-24(42)20-34(32)13-14-36(30,31)26(21-34)29(43)19-25-27(37)5-4-6-28(25)38/h4-6,13-14,21,24,30-31,42,44H,7-12,15-20,22H2,1-3H3.
What are the key properties of 1-[5-[(4-acetylpiperazin-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-acetylpiperazin-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 625.23 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-acetylpiperazin-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 3374888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).