2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene

C20H27N3O3 — CID 590763

IUPAC2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
SMILESc1ccc2c(c1)NCCNCCNc1ccccc1OCCOCCO2
InChIInChI=1S/C20H27N3O3/c1-3-7-19-17(5-1)22-11-9-21-10-12-23-18-6-2-4-8-20(18)26-16-14-24-13-15-25-19/h1-8,21-23H,9-16H2
InChIKeyBTMFRZZJJLBDNG-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.59
Rot. Bonds

About 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene

2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene (PubChem CID 590763) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene.

Molecular Properties

Compound Name2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
PubChem CID590763
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
SMILESc1ccc2c(c1)NCCNCCNc1ccccc1OCCOCCO2
InChIInChI=1S/C20H27N3O3/c1-3-7-19-17(5-1)22-11-9-21-10-12-23-18-6-2-4-8-20(18)26-16-14-24-13-15-25-19/h1-8,21-23H,9-16H2
InChIKeyBTMFRZZJJLBDNG-UHFFFAOYSA-N
XLogP2.59
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
CID 15468632
2,3-dihydro-1,4-benzodioxine;piperazine
CID 68694467
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 12610237
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208
2,3-dihydro-1,3-benzoxazole;1,3-oxazolidine
CID 146450915
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495

Frequently Asked Questions

What is the IUPAC name of 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The IUPAC name of 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene (CID 590763) is 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene.
What is the SMILES notation for 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The canonical SMILES for 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene is c1ccc2c(c1)NCCNCCNc1ccccc1OCCOCCO2.
What is the InChIKey of 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
The InChIKey is BTMFRZZJJLBDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-7-19-17(5-1)22-11-9-21-10-12-23-18-6-2-4-8-20(18)26-16-14-24-13-15-25-19/h1-8,21-23H,9-16H2.
What are the key properties of 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene?
2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene has a molecular weight of 357.45 g/mol, XLogP of 2.59, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trioxa-15,18,21-triazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene is sourced from PubChem (CID 590763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).