12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H24N4O3 — CID 110244894

IUPAC12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCOc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)cc1
InChIInChI=1S/C23H24N4O3/c1-3-29-17-6-4-16(5-7-17)13-26-10-8-19-21(14-26)24-22-12-20(25-27(22)23(19)28)18-9-11-30-15(18)2/h4-7,9,11-12,25H,3,8,10,13-14H2,1-2H3
InChIKeyADQLBRFWAZDKNI-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.55
Rot. Bonds5

About 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110244894) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110244894
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCOc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)cc1
InChIInChI=1S/C23H24N4O3/c1-3-29-17-6-4-16(5-7-17)13-26-10-8-19-21(14-26)24-22-12-20(25-27(22)23(19)28)18-9-11-30-15(18)2/h4-7,9,11-12,25H,3,8,10,13-14H2,1-2H3
InChIKeyADQLBRFWAZDKNI-UHFFFAOYSA-N
XLogP3.55
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-(2-methylfuran-3-yl)-12-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 46960565
12-[(2-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800628
12-[[5-(methoxymethyl)furan-2-yl]methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98070043
5-(2-methylfuran-3-yl)-11-[(2-methylpyrimidin-4-yl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 155900721
11-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 155900819
2-(7-benzyl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 46954333
5-methyl-2-(2-methylfuran-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98078005
5-cyclopropyl-12-(thiophen-3-ylmethyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95800622
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863817
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
5-(2-chlorophenyl)-12-(3-piperidin-1-ylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052476

Frequently Asked Questions

What is the IUPAC name of 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110244894) is 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCOc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)cc1.
What is the InChIKey of 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ADQLBRFWAZDKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-29-17-6-4-16(5-7-17)13-26-10-8-19-21(14-26)24-22-12-20(25-27(22)23(19)28)18-9-11-30-15(18)2/h4-7,9,11-12,25H,3,8,10,13-14H2,1-2H3.
What are the key properties of 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 404.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-ethoxyphenyl)methyl]-5-(2-methylfuran-3-yl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110244894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).