5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene

C16H9N3O2 — CID 86211261

IUPAC5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene
SMILESc1ccc2c(c1)cnc1c3cc4c(cc3nnc21)OCO4
InChIInChI=1S/C16H9N3O2/c1-2-4-10-9(3-1)7-17-15-11-5-13-14(21-8-20-13)6-12(11)18-19-16(10)15/h1-7H,8H2
InChIKeyWBIREJZZSUMVCR-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.06
Rot. Bonds

About 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene

5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene (PubChem CID 86211261) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene.

Molecular Properties

Compound Name5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene
PubChem CID86211261
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene
SMILESc1ccc2c(c1)cnc1c3cc4c(cc3nnc21)OCO4
InChIInChI=1S/C16H9N3O2/c1-2-4-10-9(3-1)7-17-15-11-5-13-14(21-8-20-13)6-12(11)18-19-16(10)15/h1-7H,8H2
InChIKeyWBIREJZZSUMVCR-UHFFFAOYSA-N
XLogP3.06
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene with MolForge

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Related Compounds

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CID 14037817
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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene?
The IUPAC name of 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene (CID 86211261) is 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene.
What is the SMILES notation for 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene?
The canonical SMILES for 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene is c1ccc2c(c1)cnc1c3cc4c(cc3nnc21)OCO4.
What is the InChIKey of 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene?
The InChIKey is WBIREJZZSUMVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c1-2-4-10-9(3-1)7-17-15-11-5-13-14(21-8-20-13)6-12(11)18-19-16(10)15/h1-7H,8H2.
What are the key properties of 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene?
5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene has a molecular weight of 275.27 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 5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene is sourced from PubChem (CID 86211261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).