3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole

C17H18N2O — CID 122270425

IUPAC3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole
SMILESc1ccc2c(c1)C1CCC2N1Cc1noc2c1CCC2
InChIInChI=1S/C17H18N2O/c1-2-5-12-11(4-1)15-8-9-16(12)19(15)10-14-13-6-3-7-17(13)20-18-14/h1-2,4-5,15-16H,3,6-10H2
InChIKeyIDPIYZDKCAQHDZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.56
Rot. Bonds2

About 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole

3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole (PubChem CID 122270425) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole
PubChem CID122270425
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole
SMILESc1ccc2c(c1)C1CCC2N1Cc1noc2c1CCC2
InChIInChI=1S/C17H18N2O/c1-2-5-12-11(4-1)15-8-9-16(12)19(15)10-14-13-6-3-7-17(13)20-18-14/h1-2,4-5,15-16H,3,6-10H2
InChIKeyIDPIYZDKCAQHDZ-UHFFFAOYSA-N
XLogP3.56
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole (CID 122270425) is 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole is c1ccc2c(c1)C1CCC2N1Cc1noc2c1CCC2.
What is the InChIKey of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole?
The InChIKey is IDPIYZDKCAQHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-5-12-11(4-1)15-8-9-16(12)19(15)10-14-13-6-3-7-17(13)20-18-14/h1-2,4-5,15-16H,3,6-10H2.
What are the key properties of 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole?
3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole has a molecular weight of 266.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 122270425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).