2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene

C21H24N2O3 — CID 100936483

IUPAC2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene
SMILESC1=N/CCC/N=C/c2ccccc2OCCOCCOc2ccccc2/1
InChIInChI=1S/C21H24N2O3/c1-3-8-20-18(6-1)16-22-10-5-11-23-17-19-7-2-4-9-21(19)26-15-13-24-12-14-25-20/h1-4,6-9,16-17H,5,10-15H2/b22-16+,23-17+
InChIKeyRLQKXUYSIIABQB-LKNRODPVSA-N
MW352.43 g/mol
LogP3.40
Rot. Bonds

About 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene

2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene (PubChem CID 100936483) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene.

Molecular Properties

Compound Name2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene
PubChem CID100936483
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene
SMILESC1=N/CCC/N=C/c2ccccc2OCCOCCOc2ccccc2/1
InChIInChI=1S/C21H24N2O3/c1-3-8-20-18(6-1)16-22-10-5-11-23-17-19-7-2-4-9-21(19)26-15-13-24-12-14-25-20/h1-4,6-9,16-17H,5,10-15H2/b22-16+,23-17+
InChIKeyRLQKXUYSIIABQB-LKNRODPVSA-N
XLogP3.40
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene?
The IUPAC name of 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene (CID 100936483) is 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene.
What is the SMILES notation for 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene?
The canonical SMILES for 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene is C1=N/CCC/N=C/c2ccccc2OCCOCCOc2ccccc2/1.
What is the InChIKey of 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene?
The InChIKey is RLQKXUYSIIABQB-LKNRODPVSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-8-20-18(6-1)16-22-10-5-11-23-17-19-7-2-4-9-21(19)26-15-13-24-12-14-25-20/h1-4,6-9,16-17H,5,10-15H2/b22-16+,23-17+.
What are the key properties of 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene?
2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene has a molecular weight of 352.43 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trioxa-16,20-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,15,20,22,24-octaene is sourced from PubChem (CID 100936483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).