20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene

C17H9NOSe — CID 164814910

IUPAC20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene
SMILESc1cnc2c(c1)[se]c1cccc3oc4cccc2c4c31
InChIInChI=1S/C17H9NOSe/c1-4-10-15-11(5-1)19-12-6-2-7-13(16(12)15)20-14-8-3-9-18-17(10)14/h1-9H
InChIKeyRUTWRFCNAHWSOF-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.34
Rot. Bonds

About 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene

20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene (PubChem CID 164814910) has the molecular formula C17H9NOSe and a molecular weight of 322.23 g/mol. Its IUPAC name is 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene.

Molecular Properties

Compound Name20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene
PubChem CID164814910
Molecular FormulaC17H9NOSe
Molecular Weight322.23 g/mol
Exact Mass322.98
IUPAC Name20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene
SMILESc1cnc2c(c1)[se]c1cccc3oc4cccc2c4c31
InChIInChI=1S/C17H9NOSe/c1-4-10-15-11(5-1)19-12-6-2-7-13(16(12)15)20-14-8-3-9-18-17(10)14/h1-9H
InChIKeyRUTWRFCNAHWSOF-UHFFFAOYSA-N
XLogP4.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene?
The IUPAC name of 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene (CID 164814910) is 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene.
What is the SMILES notation for 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene?
The canonical SMILES for 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene is c1cnc2c(c1)[se]c1cccc3oc4cccc2c4c31.
What is the InChIKey of 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene?
The InChIKey is RUTWRFCNAHWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NOSe/c1-4-10-15-11(5-1)19-12-6-2-7-13(16(12)15)20-14-8-3-9-18-17(10)14/h1-9H.
What are the key properties of 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene?
20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene has a molecular weight of 322.23 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxa-12-selena-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene is sourced from PubChem (CID 164814910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).