4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one

C14H18N2O2 — CID 145472352

IUPAC4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2CC1
InChIInChI=1S/C14H18N2O2/c1-3-18-8(2)13-15-12-10-6-4-9(5-7-10)11(12)14(17)16-13/h9-10H,2-7H2,1H3,(H,15,16,17)
InChIKeyDWOKXHPDVPHWIZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.53
Rot. Bonds3

About 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one

4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one (PubChem CID 145472352) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one
PubChem CID145472352
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2CC1
InChIInChI=1S/C14H18N2O2/c1-3-18-8(2)13-15-12-10-6-4-9(5-7-10)11(12)14(17)16-13/h9-10H,2-7H2,1H3,(H,15,16,17)
InChIKeyDWOKXHPDVPHWIZ-UHFFFAOYSA-N
XLogP2.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-oxo-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-diene-4-carboxylate
CID 136201162
4-(4-Methyl-1,3-dioxetan-2-yl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one
CID 136619189
2-(1-ethoxyethenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 143679497
4-(1-Ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one
CID 145472306
2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963695
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963697
2-(1-ethoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963699
2-(3-ethoxypentan-3-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963704
2-(1-ethoxycyclohexyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963706

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one?
The IUPAC name of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one (CID 145472352) is 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one.
What is the SMILES notation for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one?
The canonical SMILES for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one is C=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2CC1.
What is the InChIKey of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one?
The InChIKey is DWOKXHPDVPHWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-18-8(2)13-15-12-10-6-4-9(5-7-10)11(12)14(17)16-13/h9-10H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one?
4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one has a molecular weight of 246.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one is sourced from PubChem (CID 145472352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).