14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione

C17H11N3O6 — CID 162416814

IUPAC14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione
SMILESCOc1c2occc2c(OC)c2c1oc(=O)c1cc3c(=O)[nH][nH]c3nc12
InChIInChI=1S/C17H11N3O6/c1-23-11-6-3-4-25-12(6)14(24-2)13-9(11)10-7(17(22)26-13)5-8-15(18-10)19-20-16(8)21/h3-5H,1-2H3,(H2,18,19,20,21)
InChIKeyATJCZTKGMPVERB-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.27
Rot. Bonds2

About 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione

14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione (PubChem CID 162416814) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione.

Molecular Properties

Compound Name14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione
PubChem CID162416814
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione
SMILESCOc1c2occc2c(OC)c2c1oc(=O)c1cc3c(=O)[nH][nH]c3nc12
InChIInChI=1S/C17H11N3O6/c1-23-11-6-3-4-25-12(6)14(24-2)13-9(11)10-7(17(22)26-13)5-8-15(18-10)19-20-16(8)21/h3-5H,1-2H3,(H2,18,19,20,21)
InChIKeyATJCZTKGMPVERB-UHFFFAOYSA-N
XLogP2.27
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione?
The IUPAC name of 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione (CID 162416814) is 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione.
What is the SMILES notation for 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione?
The canonical SMILES for 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione is COc1c2occc2c(OC)c2c1oc(=O)c1cc3c(=O)[nH][nH]c3nc12.
What is the InChIKey of 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione?
The InChIKey is ATJCZTKGMPVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c1-23-11-6-3-4-25-12(6)14(24-2)13-9(11)10-7(17(22)26-13)5-8-15(18-10)19-20-16(8)21/h3-5H,1-2H3,(H2,18,19,20,21).
What are the key properties of 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione?
14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione has a molecular weight of 353.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-dimethoxy-12,16-dioxa-3,5,6-triazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),9,13,15(19),17-heptaene-7,11-dione is sourced from PubChem (CID 162416814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).