12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H15F3N4O — CID 56648497

IUPAC12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C19H15F3N4O/c1-10-6-4-5-7-12(10)17-25-16(19(20,21)22)15-11(2)23-13-8-9-14(27-3)24-18(13)26(15)17/h4-9H,1-3H3
InChIKeyMHBOLMRBSQYNJE-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.59
Rot. Bonds2

About 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 56648497) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID56648497
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C19H15F3N4O/c1-10-6-4-5-7-12(10)17-25-16(19(20,21)22)15-11(2)23-13-8-9-14(27-3)24-18(13)26(15)17/h4-9H,1-3H3
InChIKeyMHBOLMRBSQYNJE-UHFFFAOYSA-N
XLogP4.59
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

YM 90709
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12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
3-(2-Fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46200734
8-Fluoro-6-methoxy-3,4-dimethyl-1-(2-methylphenyl)imidazo[1,5-a]quinoxaline
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US11419874, Example 5
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Imidazopyridine 10d
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7-(4-Benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10667071
7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10715484
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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 56648497) is 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1.
What is the InChIKey of 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is MHBOLMRBSQYNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-10-6-4-5-7-12(10)17-25-16(19(20,21)22)15-11(2)23-13-8-9-14(27-3)24-18(13)26(15)17/h4-9H,1-3H3.
What are the key properties of 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 372.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-7-methyl-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 56648497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).