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

C21H22N4O4 — CID 98070043

IUPAC12-[[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
SMILESCOCc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)o1
InChIInChI=1S/C21H22N4O4/c1-13-16(6-8-28-13)18-9-20-22-19-11-24(7-5-17(19)21(26)25(20)23-18)10-14-3-4-15(29-14)12-27-2/h3-4,6,8-9,23H,5,7,10-12H2,1-2H3
InChIKeyNHNIUXCHYRCGPS-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 98070043) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[[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
PubChem CID98070043
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name12-[[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
SMILESCOCc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)o1
InChIInChI=1S/C21H22N4O4/c1-13-16(6-8-28-13)18-9-20-22-19-11-24(7-5-17(19)21(26)25(20)23-18)10-14-3-4-15(29-14)12-27-2/h3-4,6,8-9,23H,5,7,10-12H2,1-2H3
InChIKeyNHNIUXCHYRCGPS-UHFFFAOYSA-N
XLogP2.89
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
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
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
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
5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183910
12-[(2-methoxy-3-methylphenyl)methyl]-5-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one;hydrochloride
CID 171667624
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
5-(2-chlorophenyl)-12-(6-methoxypyridine-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183918
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 167927330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccc(CN2CCc3c(nc4cc(-c5ccoc5C)[nH]n4c3=O)C2)o1.
What is the InChIKey of 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?
The InChIKey is NHNIUXCHYRCGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-16(6-8-28-13)18-9-20-22-19-11-24(7-5-17(19)21(26)25(20)23-18)10-14-3-4-15(29-14)12-27-2/h3-4,6,8-9,23H,5,7,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 394.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98070043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).