3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

C15H9NO — CID 58262105

IUPAC3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESc1ccc2c(c1)c1cccnc1c1ccoc21
InChIInChI=1S/C15H9NO/c1-2-5-12-10(4-1)11-6-3-8-16-14(11)13-7-9-17-15(12)13/h1-9H
InChIKeyYCKSPLOQSCUQFU-UHFFFAOYSA-N
MW219.24 g/mol
LogP4.13
Rot. Bonds

About 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (PubChem CID 58262105) has the molecular formula C15H9NO and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
PubChem CID58262105
Molecular FormulaC15H9NO
Molecular Weight219.24 g/mol
Exact Mass219.07
IUPAC Name3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESc1ccc2c(c1)c1cccnc1c1ccoc21
InChIInChI=1S/C15H9NO/c1-2-5-12-10(4-1)11-6-3-8-16-14(11)13-7-9-17-15(12)13/h1-9H
InChIKeyYCKSPLOQSCUQFU-UHFFFAOYSA-N
XLogP4.13
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The IUPAC name of 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (CID 58262105) is 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.
What is the SMILES notation for 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The canonical SMILES for 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is c1ccc2c(c1)c1cccnc1c1ccoc21.
What is the InChIKey of 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The InChIKey is YCKSPLOQSCUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO/c1-2-5-12-10(4-1)11-6-3-8-16-14(11)13-7-9-17-15(12)13/h1-9H.
What are the key properties of 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene has a molecular weight of 219.24 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is sourced from PubChem (CID 58262105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).