2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

C18H22N2O3 — CID 13404129

IUPAC2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
SMILESc1ccc2c(c1)NCCOCCNc1ccccc1OCCO2
InChIInChI=1S/C18H22N2O3/c1-3-7-17-15(5-1)19-9-11-21-12-10-20-16-6-2-4-8-18(16)23-14-13-22-17/h1-8,19-20H,9-14H2
InChIKeyQXBCUTLFEDDYAS-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.00
Rot. Bonds

About 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene (PubChem CID 13404129) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene.

Molecular Properties

Compound Name2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
PubChem CID13404129
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
SMILESc1ccc2c(c1)NCCOCCNc1ccccc1OCCO2
InChIInChI=1S/C18H22N2O3/c1-3-7-17-15(5-1)19-9-11-21-12-10-20-16-6-2-4-8-18(16)23-14-13-22-17/h1-8,19-20H,9-14H2
InChIKeyQXBCUTLFEDDYAS-UHFFFAOYSA-N
XLogP3.00
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene?
The IUPAC name of 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene (CID 13404129) is 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene.
What is the SMILES notation for 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene?
The canonical SMILES for 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene is c1ccc2c(c1)NCCOCCNc1ccccc1OCCO2.
What is the InChIKey of 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene?
The InChIKey is QXBCUTLFEDDYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-7-17-15(5-1)19-9-11-21-12-10-20-16-6-2-4-8-18(16)23-14-13-22-17/h1-8,19-20H,9-14H2.
What are the key properties of 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene?
2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene has a molecular weight of 314.38 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene is sourced from PubChem (CID 13404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).