11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H24N4O3 — CID 53184136

IUPAC11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)(C)C)CC4)cc1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)20(27)24-10-9-16-15(12-24)19(26)25-18(22-16)11-17(23-25)13-5-7-14(28-4)8-6-13/h5-8,11,23H,9-10,12H2,1-4H3
InChIKeyHFYBVFOTHKLIJP-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.63
Rot. Bonds2

About 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184136) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184136
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)(C)C)CC4)cc1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)20(27)24-10-9-16-15(12-24)19(26)25-18(22-16)11-17(23-25)13-5-7-14(28-4)8-6-13/h5-8,11,23H,9-10,12H2,1-4H3
InChIKeyHFYBVFOTHKLIJP-UHFFFAOYSA-N
XLogP2.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184124
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 53184141
N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
CID 87052614
11-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184037
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553141
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227246
11-(cyclopropanecarbonyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227311
11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551728
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 804448
5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
CID 98062483

Frequently Asked Questions

What is the IUPAC name of 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184136) is 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)(C)C)CC4)cc1.
What is the InChIKey of 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is HFYBVFOTHKLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)20(27)24-10-9-16-15(12-24)19(26)25-18(22-16)11-17(23-25)13-5-7-14(28-4)8-6-13/h5-8,11,23H,9-10,12H2,1-4H3.
What are the key properties of 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 380.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,2-dimethylpropanoyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).