[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C40H49FN2O4 — CID 4580978

IUPAC[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCN(c5ccc(F)cc5)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C40H49FN2O4/c1-28-5-4-19-39(2)37(18-20-40(39,46)27-42-21-23-43(24-22-42)32-12-10-31(41)11-13-32)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(47-3)16-9-30/h5,7-13,15-17,26,33,37,44,46H,4,6,14,18-25,27H2,1-3H3
InChIKeyAPZCLDJATMUXRI-UHFFFAOYSA-N
MW640.84 g/mol
LogP6.93
Rot. Bonds6

About [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 4580978) has the molecular formula C40H49FN2O4 and a molecular weight of 640.84 g/mol. Its IUPAC name is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID4580978
Molecular FormulaC40H49FN2O4
Molecular Weight640.84 g/mol
Exact Mass640.37
IUPAC Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCN(c5ccc(F)cc5)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C40H49FN2O4/c1-28-5-4-19-39(2)37(18-20-40(39,46)27-42-21-23-43(24-22-42)32-12-10-31(41)11-13-32)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(47-3)16-9-30/h5,7-13,15-17,26,33,37,44,46H,4,6,14,18-25,27H2,1-3H3
InChIKeyAPZCLDJATMUXRI-UHFFFAOYSA-N
XLogP6.93
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10049904
3-(2-Fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68743520
1-(2-Fluoro-4-methoxyphenyl)-3-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68743521
1-(2-Fluoro-4-methoxyphenyl)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744401
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744493
1-(2-Fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745112
4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid
CID 68746146
4-[3-[3-(2-Fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid
CID 68746147
1-[[17-(Cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3260743
1-[[17-(3,4-Difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 3345509
1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
CID 3366426
[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]-(furan-2-yl)methanone
CID 3371099

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 4580978) is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCN(c5ccc(F)cc5)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1.
What is the InChIKey of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is APZCLDJATMUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN2O4/c1-28-5-4-19-39(2)37(18-20-40(39,46)27-42-21-23-43(24-22-42)32-12-10-31(41)11-13-32)35-17-7-29(25-33(44)14-6-28)26-36(35)38(45)30-8-15-34(47-3)16-9-30/h5,7-13,15-17,26,33,37,44,46H,4,6,14,18-25,27H2,1-3H3.
What are the key properties of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 640.84 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4580978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).