(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C18H18N4O2 — CID 163363443

IUPAC(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc1
InChIInChI=1S/C18H18N4O2/c1-21-17-15(11-19-21)18(23)22-9-3-4-13(16(22)20-17)10-12-5-7-14(24-2)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3/b13-10+
InChIKeyLOFYXBRFPXLGSY-JLHYYAGUSA-N
MW322.37 g/mol
LogP2.47
Rot. Bonds2

About (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 163363443) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID163363443
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCOc1ccc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc1
InChIInChI=1S/C18H18N4O2/c1-21-17-15(11-19-21)18(23)22-9-3-4-13(16(22)20-17)10-12-5-7-14(24-2)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3/b13-10+
InChIKeyLOFYXBRFPXLGSY-JLHYYAGUSA-N
XLogP2.47
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 163363443) is (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is COc1ccc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc1.
What is the InChIKey of (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is LOFYXBRFPXLGSY-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21-17-15(11-19-21)18(23)22-9-3-4-13(16(22)20-17)10-12-5-7-14(24-2)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3/b13-10+.
What are the key properties of (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
(10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 322.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(4-methoxyphenyl)methylidene]-6-methyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 163363443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).