6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C18H16N2O — CID 71520316

IUPAC6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H16N2O/c1-12(13-4-7-19-8-5-13)16-10-14-2-3-17(21)20-9-6-15(11-16)18(14)20/h4-5,7-8,10-11H,1-3,6,9H2
InChIKeyCXLKZWZMINMQCK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.98
Rot. Bonds2

About 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71520316) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71520316
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H16N2O/c1-12(13-4-7-19-8-5-13)16-10-14-2-3-17(21)20-9-6-15(11-16)18(14)20/h4-5,7-8,10-11H,1-3,6,9H2
InChIKeyCXLKZWZMINMQCK-UHFFFAOYSA-N
XLogP2.98
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71520316) is 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is C=C(c1ccncc1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is CXLKZWZMINMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-12(13-4-7-19-8-5-13)16-10-14-2-3-17(21)20-9-6-15(11-16)18(14)20/h4-5,7-8,10-11H,1-3,6,9H2.
What are the key properties of 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 276.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-pyridin-4-ylethenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71520316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).