8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

C19H16N2O2 — CID 2876231

IUPAC8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCOc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1
InChIInChI=1S/C19H16N2O2/c1-22-13-8-6-12(7-9-13)19-15-10-11-17(23-2)14-4-3-5-16(18(14)15)20-21-19/h3-11,20H,1-2H3
InChIKeyKCIGTOXKSCCJQF-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.03
Rot. Bonds3

About 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (PubChem CID 2876231) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.

Molecular Properties

Compound Name8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
PubChem CID2876231
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCOc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1
InChIInChI=1S/C19H16N2O2/c1-22-13-8-6-12(7-9-13)19-15-10-11-17(23-2)14-4-3-5-16(18(14)15)20-21-19/h3-11,20H,1-2H3
InChIKeyKCIGTOXKSCCJQF-UHFFFAOYSA-N
XLogP4.03
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The IUPAC name of 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (CID 2876231) is 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.
What is the SMILES notation for 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The canonical SMILES for 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is COc1ccc(C2=NNc3cccc4c(OC)ccc2c34)cc1.
What is the InChIKey of 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The InChIKey is KCIGTOXKSCCJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-22-13-8-6-12(7-9-13)19-15-10-11-17(23-2)14-4-3-5-16(18(14)15)20-21-19/h3-11,20H,1-2H3.
What are the key properties of 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene has a molecular weight of 304.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is sourced from PubChem (CID 2876231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).