13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene

C21H19N3O2 — CID 73321229

IUPAC13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
SMILESC1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIInChI=1S/C21H19N3O2/c1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h1,3-11,14-15H,2,12-13H2,(H,22,23,24)
InChIKeyWVCWTIZSQNCNBU-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.60
Rot. Bonds

About 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene

13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene (PubChem CID 73321229) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene.

Molecular Properties

Compound Name13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
PubChem CID73321229
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
SMILESC1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1
InChIInChI=1S/C21H19N3O2/c1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h1,3-11,14-15H,2,12-13H2,(H,22,23,24)
InChIKeyWVCWTIZSQNCNBU-UHFFFAOYSA-N
XLogP4.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The IUPAC name of 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene (CID 73321229) is 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene.
What is the SMILES notation for 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The canonical SMILES for 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene is C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1.
What is the InChIKey of 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
The InChIKey is WVCWTIZSQNCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-12-25-18-8-4-6-16(14-18)20-10-11-22-21(24-20)23-17-7-5-9-19(15-17)26-13-3-1/h1,3-11,14-15H,2,12-13H2,(H,22,23,24).
What are the key properties of 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene?
13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene has a molecular weight of 345.40 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene is sourced from PubChem (CID 73321229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).