4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde

C16H15NO3 — CID 11659051

IUPAC4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
SMILESO=Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C16H15NO3/c18-9-11-8-14(19)20-16-12-4-2-6-17-5-1-3-10(15(12)17)7-13(11)16/h7-9H,1-6H2
InChIKeyGGRHSDPGZVBUCN-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds1

About 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde

4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde (PubChem CID 11659051) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde.

Molecular Properties

Compound Name4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
PubChem CID11659051
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
SMILESO=Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C16H15NO3/c18-9-11-8-14(19)20-16-12-4-2-6-17-5-1-3-10(15(12)17)7-13(11)16/h7-9H,1-6H2
InChIKeyGGRHSDPGZVBUCN-UHFFFAOYSA-N
XLogP2.30
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde?
The IUPAC name of 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde (CID 11659051) is 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde.
What is the SMILES notation for 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde?
The canonical SMILES for 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde is O=Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde?
The InChIKey is GGRHSDPGZVBUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-9-11-8-14(19)20-16-12-4-2-6-17-5-1-3-10(15(12)17)7-13(11)16/h7-9H,1-6H2.
What are the key properties of 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde?
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde has a molecular weight of 269.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde is sourced from PubChem (CID 11659051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).