4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H20N6O3 — CID 66496492

IUPAC4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CC4CCCO4)cnc32)c1-c1ccccc1
InChIInChI=1S/C20H20N6O3/c1-28-11-15-16(13-6-3-2-4-7-13)18-23-22-17-19(26(18)24-15)21-12-25(20(17)27)10-14-8-5-9-29-14/h2-4,6-7,12,14H,5,8-11H2,1H3
InChIKeyWQICJSRSEUONJS-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.83
Rot. Bonds5

About 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496492) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496492
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CC4CCCO4)cnc32)c1-c1ccccc1
InChIInChI=1S/C20H20N6O3/c1-28-11-15-16(13-6-3-2-4-7-13)18-23-22-17-19(26(18)24-15)21-12-25(20(17)27)10-14-8-5-9-29-14/h2-4,6-7,12,14H,5,8-11H2,1H3
InChIKeyWQICJSRSEUONJS-UHFFFAOYSA-N
XLogP1.83
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-(methoxymethyl)-11-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 51976266
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
4-ethyl-11-(3-methoxypropyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496720
3-(oxolan-2-ylmethyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 90331972
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66497088
11-cyclohexyl-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496590
17-cyclopentyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2991580
2-methoxy-8-[[(2R)-oxolan-2-yl]methyl]-6-phenylpteridin-7-one
CID 3233794
11-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 51975773
7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
CID 906916
5-(3,4-dimethoxyphenyl)-1-[[(2S)-oxan-2-yl]methyl]-4-phenylimidazole
CID 95138059
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
CID 66496679

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496492) is 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(CC4CCCO4)cnc32)c1-c1ccccc1.
What is the InChIKey of 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is WQICJSRSEUONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-28-11-15-16(13-6-3-2-4-7-13)18-23-22-17-19(26(18)24-15)21-12-25(20(17)27)10-14-8-5-9-29-14/h2-4,6-7,12,14H,5,8-11H2,1H3.
What are the key properties of 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 392.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).