11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C20H23N5O2 — CID 137002447

IUPAC11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCc1cccc(C2CCn3c(nn4c(C5CCOCC5)ncc4c3=O)N2)c1
InChIInChI=1S/C20H23N5O2/c1-13-3-2-4-15(11-13)16-5-8-24-19(26)17-12-21-18(14-6-9-27-10-7-14)25(17)23-20(24)22-16/h2-4,11-12,14,16H,5-10H2,1H3,(H,22,23)
InChIKeyCVCXTNIGVRHVHO-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.65
Rot. Bonds2

About 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 137002447) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID137002447
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCc1cccc(C2CCn3c(nn4c(C5CCOCC5)ncc4c3=O)N2)c1
InChIInChI=1S/C20H23N5O2/c1-13-3-2-4-15(11-13)16-5-8-24-19(26)17-12-21-18(14-6-9-27-10-7-14)25(17)23-20(24)22-16/h2-4,11-12,14,16H,5-10H2,1H3,(H,22,23)
InChIKeyCVCXTNIGVRHVHO-UHFFFAOYSA-N
XLogP2.65
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one with MolForge

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Related Compounds

3-methyl-2-[2-(4-methylphenyl)ethyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 134252107
3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122637774
3-[(3-fluorophenyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122637788
2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
CID 118208263
8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyridine
CID 117146255
3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 145155648
2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540557
3-methyl-7-(oxan-4-yl)-2-(4-propyl-1,4-diazepan-1-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 134252102
2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621767
4-methyl-2-(oxan-4-yl)pyrazolo[1,5-a]quinazolin-5-one
CID 141390503
3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 122652231
2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136592920

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 137002447) is 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is Cc1cccc(C2CCn3c(nn4c(C5CCOCC5)ncc4c3=O)N2)c1.
What is the InChIKey of 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is CVCXTNIGVRHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-3-2-4-15(11-13)16-5-8-24-19(26)17-12-21-18(14-6-9-27-10-7-14)25(17)23-20(24)22-16/h2-4,11-12,14,16H,5-10H2,1H3,(H,22,23).
What are the key properties of 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 365.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 137002447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).