12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde

C16H21NO3 — CID 145437466

IUPAC12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
SMILESO=CC1CCCCCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C16H21NO3/c18-11-14-8-3-1-2-6-10-20-12-13-7-4-5-9-15(13)16(19)17-14/h4-5,7,9,11,14H,1-3,6,8,10,12H2,(H,17,19)
InChIKeyVGUDAODQEPQUPO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.46
Rot. Bonds1

About 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde

12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde (PubChem CID 145437466) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde.

Molecular Properties

Compound Name12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
PubChem CID145437466
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
SMILESO=CC1CCCCCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C16H21NO3/c18-11-14-8-3-1-2-6-10-20-12-13-7-4-5-9-15(13)16(19)17-14/h4-5,7,9,11,14H,1-3,6,8,10,12H2,(H,17,19)
InChIKeyVGUDAODQEPQUPO-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde?
The IUPAC name of 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde (CID 145437466) is 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde.
What is the SMILES notation for 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde?
The canonical SMILES for 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde is O=CC1CCCCCCOCc2ccccc2C(=O)N1.
What is the InChIKey of 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde?
The InChIKey is VGUDAODQEPQUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-11-14-8-3-1-2-6-10-20-12-13-7-4-5-9-15(13)16(19)17-14/h4-5,7,9,11,14H,1-3,6,8,10,12H2,(H,17,19).
What are the key properties of 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde?
12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde has a molecular weight of 275.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde is sourced from PubChem (CID 145437466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).