(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C38H45F2NO3 — CID 3515473

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(C)CCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C38H45F2NO3/c1-26-8-7-19-37(2)33(17-20-38(37,44)25-41(3)21-18-27-9-5-4-6-10-27)31-15-12-28(22-30(42)14-11-26)23-32(31)36(43)29-13-16-34(39)35(40)24-29/h4-6,8-10,12-13,15-16,23-24,30,33,42,44H,7,11,14,17-22,25H2,1-3H3
InChIKeySHLVEINATBWTRR-UHFFFAOYSA-N
MW601.78 g/mol
LogP7.41
Rot. Bonds7

About (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3515473) has the molecular formula C38H45F2NO3 and a molecular weight of 601.78 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID3515473
Molecular FormulaC38H45F2NO3
Molecular Weight601.78 g/mol
Exact Mass601.34
IUPAC Name(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN(C)CCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C38H45F2NO3/c1-26-8-7-19-37(2)33(17-20-38(37,44)25-41(3)21-18-27-9-5-4-6-10-27)31-15-12-28(22-30(42)14-11-26)23-32(31)36(43)29-13-16-34(39)35(40)24-29/h4-6,8-10,12-13,15-16,23-24,30,33,42,44H,7,11,14,17-22,25H2,1-3H3
InChIKeySHLVEINATBWTRR-UHFFFAOYSA-N
XLogP7.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 57.41
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(2-phenylethyl)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
[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-[[Benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(3,4-difluorophenyl)methanone
CID 3303250
[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
(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
2-(2-Chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3352059
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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3515473) is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)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(2-phenylethyl)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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(C)CCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is SHLVEINATBWTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2NO3/c1-26-8-7-19-37(2)33(17-20-38(37,44)25-41(3)21-18-27-9-5-4-6-10-27)31-15-12-28(22-30(42)14-11-26)23-32(31)36(43)29-13-16-34(39)35(40)24-29/h4-6,8-10,12-13,15-16,23-24,30,33,42,44H,7,11,14,17-22,25H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(2-phenylethyl)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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 601.78 g/mol, XLogP of 7.41, 7 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(2-phenylethyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3515473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).