1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione

C19H16N2O4 — CID 14613687

IUPAC1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C19H16N2O4/c22-15-5-6-16(23)21(15)14-10-12-9-11-3-1-7-20-8-2-4-13(17(11)20)18(12)25-19(14)24/h5-6,9-10H,1-4,7-8H2
InChIKeyDOFXJWVXUVQCDR-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.92
Rot. Bonds1

About 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione

1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione (PubChem CID 14613687) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
PubChem CID14613687
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C19H16N2O4/c22-15-5-6-16(23)21(15)14-10-12-9-11-3-1-7-20-8-2-4-13(17(11)20)18(12)25-19(14)24/h5-6,9-10H,1-4,7-8H2
InChIKeyDOFXJWVXUVQCDR-UHFFFAOYSA-N
XLogP1.92
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione (CID 14613687) is 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione?
The InChIKey is DOFXJWVXUVQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-15-5-6-16(23)21(15)14-10-12-9-11-3-1-7-20-8-2-4-13(17(11)20)18(12)25-19(14)24/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione?
1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione has a molecular weight of 336.35 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione is sourced from PubChem (CID 14613687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).