8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene

C17H16N2O — CID 10515759

IUPAC8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)Oc1ccccc1N1CCC3NC3C21
InChIInChI=1S/C17H16N2O/c1-3-7-14-11(5-1)17-16-12(18-16)9-10-19(17)13-6-2-4-8-15(13)20-14/h1-8,12,16-18H,9-10H2
InChIKeyHZPOGYKPOPWRLD-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.08
Rot. Bonds

About 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene

8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene (PubChem CID 10515759) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene
PubChem CID10515759
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)Oc1ccccc1N1CCC3NC3C21
InChIInChI=1S/C17H16N2O/c1-3-7-14-11(5-1)17-16-12(18-16)9-10-19(17)13-6-2-4-8-15(13)20-14/h1-8,12,16-18H,9-10H2
InChIKeyHZPOGYKPOPWRLD-UHFFFAOYSA-N
XLogP3.08
TPSA34.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene?
The IUPAC name of 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene (CID 10515759) is 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene?
The canonical SMILES for 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene is c1ccc2c(c1)Oc1ccccc1N1CCC3NC3C21.
What is the InChIKey of 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene?
The InChIKey is HZPOGYKPOPWRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-3-7-14-11(5-1)17-16-12(18-16)9-10-19(17)13-6-2-4-8-15(13)20-14/h1-8,12,16-18H,9-10H2.
What are the key properties of 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene?
8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene has a molecular weight of 264.33 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 10515759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).