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

C29H26F6N2O6 — CID 21363709

IUPAC3-[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
SMILESCOc1cc(C(=O)C(=O)CN2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC
InChIInChI=1S/C29H26F6N2O6/c1-41-23-9-15(10-24(42-2)26(23)43-3)25(39)22(38)13-36-19-5-4-6-20(36)27(40)37-12-17-14(8-21(19)37)7-16(28(30,31)32)11-18(17)29(33,34)35/h7-11,19-20H,4-6,12-13H2,1-3H3
InChIKeyTULAJVUPDYLFDD-UHFFFAOYSA-N
MW612.52 g/mol
LogP5.12
Rot. Bonds7

About 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

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 (PubChem CID 21363709) has the molecular formula C29H26F6N2O6 and a molecular weight of 612.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID21363709
Molecular FormulaC29H26F6N2O6
Molecular Weight612.52 g/mol
Exact Mass612.17
IUPAC Name3-[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
SMILESCOc1cc(C(=O)C(=O)CN2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC
InChIInChI=1S/C29H26F6N2O6/c1-41-23-9-15(10-24(42-2)26(23)43-3)25(39)22(38)13-36-19-5-4-6-20(36)27(40)37-12-17-14(8-21(19)37)7-16(28(30,31)32)11-18(17)29(33,34)35/h7-11,19-20H,4-6,12-13H2,1-3H3
InChIKeyTULAJVUPDYLFDD-UHFFFAOYSA-N
XLogP5.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34964094
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
2-[cyclohexyl(methyl)amino]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2452744
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
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
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
3,4,5-trimethoxy-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 7120710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)C(=O)CN2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is TULAJVUPDYLFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O6/c1-41-23-9-15(10-24(42-2)26(23)43-3)25(39)22(38)13-36-19-5-4-6-20(36)27(40)37-12-17-14(8-21(19)37)7-16(28(30,31)32)11-18(17)29(33,34)35/h7-11,19-20H,4-6,12-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 612.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21363709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).