6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione

C16H13N3O3 — CID 56663367

IUPAC6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione
SMILESC#CCn1cnc2cc3c(cc2c1=O)OC1CCCN1C3=O
InChIInChI=1S/C16H13N3O3/c1-2-5-18-9-17-12-7-11-13(8-10(12)15(18)20)22-14-4-3-6-19(14)16(11)21/h1,7-9,14H,3-6H2
InChIKeyYXCZUYUIPRCHSY-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.98
Rot. Bonds1

About 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione

6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione (PubChem CID 56663367) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione.

Molecular Properties

Compound Name6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione
PubChem CID56663367
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione
SMILESC#CCn1cnc2cc3c(cc2c1=O)OC1CCCN1C3=O
InChIInChI=1S/C16H13N3O3/c1-2-5-18-9-17-12-7-11-13(8-10(12)15(18)20)22-14-4-3-6-19(14)16(11)21/h1,7-9,14H,3-6H2
InChIKeyYXCZUYUIPRCHSY-UHFFFAOYSA-N
XLogP0.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione?
The IUPAC name of 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione (CID 56663367) is 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione.
What is the SMILES notation for 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione?
The canonical SMILES for 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione is C#CCn1cnc2cc3c(cc2c1=O)OC1CCCN1C3=O.
What is the InChIKey of 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione?
The InChIKey is YXCZUYUIPRCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-5-18-9-17-12-7-11-13(8-10(12)15(18)20)22-14-4-3-6-19(14)16(11)21/h1,7-9,14H,3-6H2.
What are the key properties of 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione?
6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione has a molecular weight of 295.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynyl-11-oxa-4,6,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8-tetraene-7,17-dione is sourced from PubChem (CID 56663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).