2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C18H16N2O2 — CID 10891646

IUPAC2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyALIYTAWXHHSPGS-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 10891646) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID10891646
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyALIYTAWXHHSPGS-UHFFFAOYSA-N
XLogP3.13
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 10891646) is 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is COc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is ALIYTAWXHHSPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21).
What are the key properties of 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 292.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 10891646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).