1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C28H24F6N2O6 — CID 21363717

IUPAC1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC
InChIInChI=1S/C28H24F6N2O6/c1-40-21-9-14(10-22(41-2)24(21)42-3)23(37)26(39)36-18-5-4-6-19(36)25(38)35-12-16-13(8-20(18)35)7-15(27(29,30)31)11-17(16)28(32,33)34/h7-11,18-19H,4-6,12H2,1-3H3
InChIKeyLIAQDOYSHCHLDC-UHFFFAOYSA-N
MW598.50 g/mol
LogP5.08
Rot. Bonds5

About 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 21363717) has the molecular formula C28H24F6N2O6 and a molecular weight of 598.50 g/mol. Its IUPAC name is 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID21363717
Molecular FormulaC28H24F6N2O6
Molecular Weight598.50 g/mol
Exact Mass598.15
IUPAC Name1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC
InChIInChI=1S/C28H24F6N2O6/c1-40-21-9-14(10-22(41-2)24(21)42-3)23(37)26(39)36-18-5-4-6-19(36)25(38)35-12-16-13(8-20(18)35)7-15(27(29,30)31)11-17(16)28(32,33)34/h7-11,18-19H,4-6,12H2,1-3H3
InChIKeyLIAQDOYSHCHLDC-UHFFFAOYSA-N
XLogP5.08
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione with MolForge

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Related Compounds

3-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-1-(3,4,5-trimethoxyphenyl)propane-1,2-dione
CID 21363709
1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione
CID 21363698
4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane
CID 160938992
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21027734
1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 59099959
1-[3-[1-(3,4-dimethoxyphenyl)-7-phenylheptan-4-yl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10233518
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 10146193

Frequently Asked Questions

What is the IUPAC name of 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 21363717) is 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC.
What is the InChIKey of 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is LIAQDOYSHCHLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O6/c1-40-21-9-14(10-22(41-2)24(21)42-3)23(37)26(39)36-18-5-4-6-19(36)25(38)35-12-16-13(8-20(18)35)7-15(27(29,30)31)11-17(16)28(32,33)34/h7-11,18-19H,4-6,12H2,1-3H3.
What are the key properties of 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 598.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 21363717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).