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

C21H25N5O3 — CID 118956474

IUPAC11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(CN2CCn3c(nc4c(cnn4C4CCOCC4)c3=O)C2)cc1
InChIInChI=1S/C21H25N5O3/c1-28-17-4-2-15(3-5-17)13-24-8-9-25-19(14-24)23-20-18(21(25)27)12-22-26(20)16-6-10-29-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3
InChIKeyZVNYQENAUYOWBQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.97
Rot. Bonds4

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

11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956474) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956474
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(CN2CCn3c(nc4c(cnn4C4CCOCC4)c3=O)C2)cc1
InChIInChI=1S/C21H25N5O3/c1-28-17-4-2-15(3-5-17)13-24-8-9-25-19(14-24)23-20-18(21(25)27)12-22-26(20)16-6-10-29-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3
InChIKeyZVNYQENAUYOWBQ-UHFFFAOYSA-N
XLogP1.97
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-(2-methoxyethyl)-11-[(4-methoxyphenyl)methyl]-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956302
11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956305
11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956464
11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956261
(8aR)-7-[(4-methoxyphenyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368656
5-[(4-methoxyphenyl)methyl]-6-methyl-1-(oxetan-3-yl)pyrazolo[4,5-c]pyridin-4-one
CID 131984798
11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956522
methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
CID 136959456
11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956567
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135908590
7-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163356134

Frequently Asked Questions

What is the IUPAC name of 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956474) is 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is COc1ccc(CN2CCn3c(nc4c(cnn4C4CCOCC4)c3=O)C2)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is ZVNYQENAUYOWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-17-4-2-15(3-5-17)13-24-8-9-25-19(14-24)23-20-18(21(25)27)12-22-26(20)16-6-10-29-11-7-16/h2-5,12,16H,6-11,13-14H2,1H3.
What are the key properties of 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 395.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).