(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C33H43F2NO3 — CID 3591468

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C33H43F2NO3/c1-5-17-36(4)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3
InChIKeyGACDSNNHXRJEBI-UHFFFAOYSA-N
MW539.71 g/mol
LogP6.58
Rot. Bonds6

About (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3591468) has the molecular formula C33H43F2NO3 and a molecular weight of 539.71 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3591468
Molecular FormulaC33H43F2NO3
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Name(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C33H43F2NO3/c1-5-17-36(4)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3
InChIKeyGACDSNNHXRJEBI-UHFFFAOYSA-N
XLogP6.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Related Compounds

1-(4-Fluorophenyl)-4-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)butan-1-one
CID 56907372
1-(4-fluorophenyl)-4-[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one
CID 95721636
1-(4-Fluorophenyl)-4-(1-hydroxy-6-propan-2-ylspiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)butan-1-one
CID 21538635
[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
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-(3-methoxypropyl)carbamate
CID 3305800
[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
[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-(trifluoromethyl)phenyl]methanone
CID 3321716
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
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3348446
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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3591468) is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCCN(C)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is GACDSNNHXRJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2NO3/c1-5-17-36(4)21-33(39)16-14-28-26-12-9-23(18-25(37)11-8-22(2)7-6-15-32(28,33)3)19-27(26)31(38)24-10-13-29(34)30(35)20-24/h7,9-10,12-13,19-20,25,28,37,39H,5-6,8,11,14-18,21H2,1-4H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 539.71 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).