1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone

C14H24N4O7 — CID 560501

IUPAC1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone
SMILESO=C1CNC(=O)COCCOCC(=O)NCC(=O)NCCOCCN1
InChIInChI=1S/C14H24N4O7/c19-11-7-17-13(21)9-24-5-6-25-10-14(22)18-8-12(20)16-2-4-23-3-1-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyXSGFEUMLKGZYIL-UHFFFAOYSA-N
MW360.37 g/mol
LogP-3.49
Rot. Bonds

About 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone

1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone (PubChem CID 560501) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone.

Molecular Properties

Compound Name1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone
PubChem CID560501
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone
SMILESO=C1CNC(=O)COCCOCC(=O)NCC(=O)NCCOCCN1
InChIInChI=1S/C14H24N4O7/c19-11-7-17-13(21)9-24-5-6-25-10-14(22)18-8-12(20)16-2-4-23-3-1-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyXSGFEUMLKGZYIL-UHFFFAOYSA-N
XLogP-3.49
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-3.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone?
The IUPAC name of 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone (CID 560501) is 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone.
What is the SMILES notation for 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone?
The canonical SMILES for 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone is O=C1CNC(=O)COCCOCC(=O)NCC(=O)NCCOCCN1.
What is the InChIKey of 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone?
The InChIKey is XSGFEUMLKGZYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7/c19-11-7-17-13(21)9-24-5-6-25-10-14(22)18-8-12(20)16-2-4-23-3-1-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22).
What are the key properties of 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone?
1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone has a molecular weight of 360.37 g/mol, XLogP of -3.49, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,13-trioxa-7,10,16,19-tetrazacyclohenicosane-6,9,17,20-tetrone is sourced from PubChem (CID 560501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).