12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione

C19H9NO4 — CID 155807377

IUPAC12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H9NO4/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)14-17(24-18)11-7-3-4-8-12(11)20-19(14)23/h1-8H,(H,20,23)
InChIKeyBHHAZDIQNDDBBW-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.05
Rot. Bonds

About 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione

12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione (PubChem CID 155807377) has the molecular formula C19H9NO4 and a molecular weight of 315.28 g/mol. Its IUPAC name is 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione.

Molecular Properties

Compound Name12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione
PubChem CID155807377
Molecular FormulaC19H9NO4
Molecular Weight315.28 g/mol
Exact Mass315.05
IUPAC Name12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione
SMILESO=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccccc21
InChIInChI=1S/C19H9NO4/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)14-17(24-18)11-7-3-4-8-12(11)20-19(14)23/h1-8H,(H,20,23)
InChIKeyBHHAZDIQNDDBBW-UHFFFAOYSA-N
XLogP3.05
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione?
The IUPAC name of 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione (CID 155807377) is 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione.
What is the SMILES notation for 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione?
The canonical SMILES for 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione is O=C1c2ccccc2C(=O)c2c1oc1c2c(=O)[nH]c2ccccc21.
What is the InChIKey of 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione?
The InChIKey is BHHAZDIQNDDBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9NO4/c21-15-9-5-1-2-6-10(9)16(22)18-13(15)14-17(24-18)11-7-3-4-8-12(11)20-19(14)23/h1-8H,(H,20,23).
What are the key properties of 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione?
12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione has a molecular weight of 315.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-20-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,10,21-trione is sourced from PubChem (CID 155807377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).