4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde

C23H20N2O3 — CID 14401291

IUPAC4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(/C=C/c2nc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C23H20N2O3/c26-14-16-7-5-15(6-8-16)9-10-19-23(27)28-22-18-4-2-12-25-11-1-3-17(21(18)25)13-20(22)24-19/h5-10,13-14H,1-4,11-12H2/b10-9+
InChIKeyLLUWTQOTOMLZHZ-MDZDMXLPSA-N
MW372.42 g/mol
LogP3.87
Rot. Bonds3

About 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde

4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde (PubChem CID 14401291) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde
PubChem CID14401291
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(/C=C/c2nc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C23H20N2O3/c26-14-16-7-5-15(6-8-16)9-10-19-23(27)28-22-18-4-2-12-25-11-1-3-17(21(18)25)13-20(22)24-19/h5-10,13-14H,1-4,11-12H2/b10-9+
InChIKeyLLUWTQOTOMLZHZ-MDZDMXLPSA-N
XLogP3.87
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde (CID 14401291) is 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde is O=Cc1ccc(/C=C/c2nc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1.
What is the InChIKey of 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde?
The InChIKey is LLUWTQOTOMLZHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-14-16-7-5-15(6-8-16)9-10-19-23(27)28-22-18-4-2-12-25-11-1-3-17(21(18)25)13-20(22)24-19/h5-10,13-14H,1-4,11-12H2/b10-9+.
What are the key properties of 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde?
4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde has a molecular weight of 372.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-oxo-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 14401291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).