6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione

C21H15NO4 — CID 2786334

IUPAC6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione
SMILESO=c1cc(Oc2ccccc2)c2c(=O)n3c4c(cccc4c2o1)CCC3
InChIInChI=1S/C21H15NO4/c23-17-12-16(25-14-8-2-1-3-9-14)18-20(26-17)15-10-4-6-13-7-5-11-22(19(13)15)21(18)24/h1-4,6,8-10,12H,5,7,11H2
InChIKeyQFSKDOQFRDIKAA-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.85
Rot. Bonds2

About 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione

6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione (PubChem CID 2786334) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione.

Molecular Properties

Compound Name6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione
PubChem CID2786334
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione
SMILESO=c1cc(Oc2ccccc2)c2c(=O)n3c4c(cccc4c2o1)CCC3
InChIInChI=1S/C21H15NO4/c23-17-12-16(25-14-8-2-1-3-9-14)18-20(26-17)15-10-4-6-13-7-5-11-22(19(13)15)21(18)24/h1-4,6,8-10,12H,5,7,11H2
InChIKeyQFSKDOQFRDIKAA-UHFFFAOYSA-N
XLogP3.85
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione?
The IUPAC name of 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione (CID 2786334) is 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione.
What is the SMILES notation for 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione?
The canonical SMILES for 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione is O=c1cc(Oc2ccccc2)c2c(=O)n3c4c(cccc4c2o1)CCC3.
What is the InChIKey of 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione?
The InChIKey is QFSKDOQFRDIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-17-12-16(25-14-8-2-1-3-9-14)18-20(26-17)15-10-4-6-13-7-5-11-22(19(13)15)21(18)24/h1-4,6,8-10,12H,5,7,11H2.
What are the key properties of 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione?
6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione has a molecular weight of 345.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaene-4,8-dione is sourced from PubChem (CID 2786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).