2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C23H20F3N3O3 — CID 22132300

IUPAC2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CC(F)(F)F)CC(=O)N32)cc1
InChIInChI=1S/C23H20F3N3O3/c1-32-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)27-20)10-18-22(31)28(12-23(24,25)26)11-19(30)29(18)21/h2-9,18,21,27H,10-12H2,1H3
InChIKeyAMPDAXAXYIHODK-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.42
Rot. Bonds3

About 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 22132300) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID22132300
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CC(F)(F)F)CC(=O)N32)cc1
InChIInChI=1S/C23H20F3N3O3/c1-32-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)27-20)10-18-22(31)28(12-23(24,25)26)11-19(30)29(18)21/h2-9,18,21,27H,10-12H2,1H3
InChIKeyAMPDAXAXYIHODK-UHFFFAOYSA-N
XLogP3.42
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
2-(4-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4653311
6-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4616876
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
(8R)-6-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639315
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
(2S,8R)-6-(2,2-dimethoxyethyl)-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6576600
6-(furan-2-ylmethyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3839249
(10S,15R)-10-(4-methoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 1259399

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 22132300) is 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CC(F)(F)F)CC(=O)N32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is AMPDAXAXYIHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-32-14-8-6-13(7-9-14)21-20-16(15-4-2-3-5-17(15)27-20)10-18-22(31)28(12-23(24,25)26)11-19(30)29(18)21/h2-9,18,21,27H,10-12H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 443.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-(2,2,2-trifluoroethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 22132300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).