1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde

C17H15NO2 — CID 14175810

IUPAC1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde
SMILESCC12ON(C=O)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C17H15NO2/c1-16-12-7-3-5-9-14(12)17(2,20-18(16)11-19)15-10-6-4-8-13(15)16/h3-11H,1-2H3
InChIKeyQKOOCWBCLHNIFO-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.93
Rot. Bonds1

About 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde

1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde (PubChem CID 14175810) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde.

Molecular Properties

Compound Name1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde
PubChem CID14175810
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde
SMILESCC12ON(C=O)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C17H15NO2/c1-16-12-7-3-5-9-14(12)17(2,20-18(16)11-19)15-10-6-4-8-13(15)16/h3-11H,1-2H3
InChIKeyQKOOCWBCLHNIFO-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde?
The IUPAC name of 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde (CID 14175810) is 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde.
What is the SMILES notation for 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde?
The canonical SMILES for 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde is CC12ON(C=O)C(C)(c3ccccc31)c1ccccc12.
What is the InChIKey of 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde?
The InChIKey is QKOOCWBCLHNIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-16-12-7-3-5-9-14(12)17(2,20-18(16)11-19)15-10-6-4-8-13(15)16/h3-11H,1-2H3.
What are the key properties of 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde?
1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde has a molecular weight of 265.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carbaldehyde is sourced from PubChem (CID 14175810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).