6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene

C17H15N3O2 — CID 10979246

IUPAC6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene
SMILESc1cc2cc3ccc4c(c3nc2c2c1NCOC2)COCN4
InChIInChI=1S/C17H15N3O2/c1-3-14-12(6-21-8-18-14)16-10(1)5-11-2-4-15-13(17(11)20-16)7-22-9-19-15/h1-5,18-19H,6-9H2
InChIKeyWKPDATMOWZCADK-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.19
Rot. Bonds

About 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene

6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene (PubChem CID 10979246) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene.

Molecular Properties

Compound Name6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene
PubChem CID10979246
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene
SMILESc1cc2cc3ccc4c(c3nc2c2c1NCOC2)COCN4
InChIInChI=1S/C17H15N3O2/c1-3-14-12(6-21-8-18-14)16-10(1)5-11-2-4-15-13(17(11)20-16)7-22-9-19-15/h1-5,18-19H,6-9H2
InChIKeyWKPDATMOWZCADK-UHFFFAOYSA-N
XLogP3.19
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene?
The IUPAC name of 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene (CID 10979246) is 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene.
What is the SMILES notation for 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene?
The canonical SMILES for 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene is c1cc2cc3ccc4c(c3nc2c2c1NCOC2)COCN4.
What is the InChIKey of 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene?
The InChIKey is WKPDATMOWZCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-3-14-12(6-21-8-18-14)16-10(1)5-11-2-4-15-13(17(11)20-16)7-22-9-19-15/h1-5,18-19H,6-9H2.
What are the key properties of 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene?
6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene has a molecular weight of 293.33 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene is sourced from PubChem (CID 10979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).