4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione

C19H27N3O6 — CID 6454246

IUPAC4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione
SMILESO=C1c2cccc(n2)C(=O)N2CCOCCOCCN1CCOCCOCC2
InChIInChI=1S/C19H27N3O6/c23-18-16-2-1-3-17(20-16)19(24)22-6-10-27-14-12-25-8-4-21(18)5-9-26-13-15-28-11-7-22/h1-3H,4-15H2
InChIKeyMXPQFLYNVLNUDN-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.06
Rot. Bonds

About 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione

4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione (PubChem CID 6454246) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione.

Molecular Properties

Compound Name4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione
PubChem CID6454246
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione
SMILESO=C1c2cccc(n2)C(=O)N2CCOCCOCCN1CCOCCOCC2
InChIInChI=1S/C19H27N3O6/c23-18-16-2-1-3-17(20-16)19(24)22-6-10-27-14-12-25-8-4-21(18)5-9-26-13-15-28-11-7-22/h1-3H,4-15H2
InChIKeyMXPQFLYNVLNUDN-UHFFFAOYSA-N
XLogP0.06
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione?
The IUPAC name of 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione (CID 6454246) is 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione.
What is the SMILES notation for 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione?
The canonical SMILES for 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione is O=C1c2cccc(n2)C(=O)N2CCOCCOCCN1CCOCCOCC2.
What is the InChIKey of 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione?
The InChIKey is MXPQFLYNVLNUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c23-18-16-2-1-3-17(20-16)19(24)22-6-10-27-14-12-25-8-4-21(18)5-9-26-13-15-28-11-7-22/h1-3H,4-15H2.
What are the key properties of 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione?
4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione has a molecular weight of 393.44 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13,16-tetraoxa-1,10,26-triazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene-19,25-dione is sourced from PubChem (CID 6454246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).