17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione

C21H13NO4 — CID 162657749

IUPAC17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione
SMILESO=C1OCC2=C1C(c1ccccc1)C1=C(N2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13NO4/c23-19-12-8-4-5-9-13(12)20(24)18-17(19)15(11-6-2-1-3-7-11)16-14(22-18)10-26-21(16)25/h1-9,15,22H,10H2
InChIKeyWTJIHCZHEHMLES-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.52
Rot. Bonds1

About 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione

17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione (PubChem CID 162657749) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione.

Molecular Properties

Compound Name17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione
PubChem CID162657749
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione
SMILESO=C1OCC2=C1C(c1ccccc1)C1=C(N2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13NO4/c23-19-12-8-4-5-9-13(12)20(24)18-17(19)15(11-6-2-1-3-7-11)16-14(22-18)10-26-21(16)25/h1-9,15,22H,10H2
InChIKeyWTJIHCZHEHMLES-UHFFFAOYSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione?
The IUPAC name of 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione (CID 162657749) is 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione.
What is the SMILES notation for 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione?
The canonical SMILES for 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione is O=C1OCC2=C1C(c1ccccc1)C1=C(N2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione?
The InChIKey is WTJIHCZHEHMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-19-12-8-4-5-9-13(12)20(24)18-17(19)15(11-6-2-1-3-7-11)16-14(22-18)10-26-21(16)25/h1-9,15,22H,10H2.
What are the key properties of 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione?
17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione has a molecular weight of 343.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,15-trione is sourced from PubChem (CID 162657749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).