20-methyl-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

C20H11NO4 — CID 155808741

IUPAC20-methyl-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
SMILESCn1c(=O)c2c3c(oc2c2ccccc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H11NO4/c1-21-13-9-5-4-8-12(13)18-15(20(21)24)14-16(22)10-6-2-3-7-11(10)17(23)19(14)25-18/h2-9H,1H3
InChIKeyFHIVVEJITLJHFR-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.06
Rot. Bonds

About 20-methyl-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

20-methyl-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 155808741) has the molecular formula C20H11NO4 and a molecular weight of 329.31 g/mol. Its IUPAC name is 20-methyl-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 Name20-methyl-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 CID155808741
Molecular FormulaC20H11NO4
Molecular Weight329.31 g/mol
Exact Mass329.07
IUPAC Name20-methyl-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
SMILESCn1c(=O)c2c3c(oc2c2ccccc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H11NO4/c1-21-13-9-5-4-8-12(13)18-15(20(21)24)14-16(22)10-6-2-3-7-11(10)17(23)19(14)25-18/h2-9H,1H3
InChIKeyFHIVVEJITLJHFR-UHFFFAOYSA-N
XLogP3.06
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-methyl-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 20-methyl-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 20-methyl-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 155808741) is 20-methyl-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 20-methyl-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 20-methyl-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 Cn1c(=O)c2c3c(oc2c2ccccc21)C(=O)c1ccccc1C3=O.
What is the InChIKey of 20-methyl-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 FHIVVEJITLJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO4/c1-21-13-9-5-4-8-12(13)18-15(20(21)24)14-16(22)10-6-2-3-7-11(10)17(23)19(14)25-18/h2-9H,1H3.
What are the key properties of 20-methyl-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?
20-methyl-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 329.31 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-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 155808741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).