1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone

C12H20N4O6 — CID 550983

IUPAC1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone
SMILESO=C1NCCOCCNC(=O)C(=O)NCCOCCNC1=O
InChIInChI=1S/C12H20N4O6/c17-9-10(18)14-3-7-22-8-4-16-12(20)11(19)15-2-6-21-5-1-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyBTLJYRUXSYAGCM-UHFFFAOYSA-N
MW316.31 g/mol
LogP-3.50
Rot. Bonds

About 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone

1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone (PubChem CID 550983) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone.

Molecular Properties

Compound Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone
PubChem CID550983
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone
SMILESO=C1NCCOCCNC(=O)C(=O)NCCOCCNC1=O
InChIInChI=1S/C12H20N4O6/c17-9-10(18)14-3-7-22-8-4-16-12(20)11(19)15-2-6-21-5-1-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyBTLJYRUXSYAGCM-UHFFFAOYSA-N
XLogP-3.50
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone?
The IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone (CID 550983) is 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone.
What is the SMILES notation for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone?
The canonical SMILES for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone is O=C1NCCOCCNC(=O)C(=O)NCCOCCNC1=O.
What is the InChIKey of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone?
The InChIKey is BTLJYRUXSYAGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O6/c17-9-10(18)14-3-7-22-8-4-16-12(20)11(19)15-2-6-21-5-1-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20).
What are the key properties of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone?
1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone has a molecular weight of 316.31 g/mol, XLogP of -3.50, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-5,6,14,15-tetrone is sourced from PubChem (CID 550983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).