1-[4-[[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]piperazin-1-yl]ethanone

C35H44F2N2O4 — CID 3382289

IUPAC1-[4-[[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]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C35H44F2N2O4/c1-23-5-4-13-34(3)30(12-14-35(34,43)22-38-15-17-39(18-16-38)24(2)40)28-10-7-25(19-27(41)9-6-23)20-29(28)33(42)26-8-11-31(36)32(37)21-26/h5,7-8,10-11,20-21,27,30,41,43H,4,6,9,12-19,22H2,1-3H3
InChIKeyYTTWPIIUBBPOOA-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.40
Rot. Bonds4

About 1-[4-[[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]piperazin-1-yl]ethanone

1-[4-[[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]piperazin-1-yl]ethanone (PubChem CID 3382289) has the molecular formula C35H44F2N2O4 and a molecular weight of 594.74 g/mol. Its IUPAC name is 1-[4-[[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]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[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]piperazin-1-yl]ethanone
PubChem CID3382289
Molecular FormulaC35H44F2N2O4
Molecular Weight594.74 g/mol
Exact Mass594.33
IUPAC Name1-[4-[[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]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C35H44F2N2O4/c1-23-5-4-13-34(3)30(12-14-35(34,43)22-38-15-17-39(18-16-38)24(2)40)28-10-7-25(19-27(41)9-6-23)20-29(28)33(42)26-8-11-31(36)32(37)21-26/h5,7-8,10-11,20-21,27,30,41,43H,4,6,9,12-19,22H2,1-3H3
InChIKeyYTTWPIIUBBPOOA-UHFFFAOYSA-N
XLogP5.40
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[[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]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[[(5S,6S,10R,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
CID 23760097
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]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3260742
[5,13-Dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3269042
[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]-(3,4-difluorophenyl)methanone
CID 3314996
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3322882
N-[[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]-N-(3-methoxypropyl)methanesulfonamide
CID 3322884
ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
CID 3332577
ethyl N-[[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]-N-(3-methoxypropyl)carbamate
CID 3352061
ethyl N-[[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]-N-(3-methoxypropyl)carbamate
CID 3357033
3-(1-Adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3362789
[5-[[2,3-Dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3363967
ethyl N-[[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]-N-propylcarbamate
CID 3382291

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[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]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[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]piperazin-1-yl]ethanone (CID 3382289) is 1-[4-[[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]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[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]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[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]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)CC1.
What is the InChIKey of 1-[4-[[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]piperazin-1-yl]ethanone?
The InChIKey is YTTWPIIUBBPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N2O4/c1-23-5-4-13-34(3)30(12-14-35(34,43)22-38-15-17-39(18-16-38)24(2)40)28-10-7-25(19-27(41)9-6-23)20-29(28)33(42)26-8-11-31(36)32(37)21-26/h5,7-8,10-11,20-21,27,30,41,43H,4,6,9,12-19,22H2,1-3H3.
What are the key properties of 1-[4-[[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]piperazin-1-yl]ethanone?
1-[4-[[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]piperazin-1-yl]ethanone has a molecular weight of 594.74 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[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]piperazin-1-yl]ethanone is sourced from PubChem (CID 3382289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).