1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone

C12H20N4O6 — CID 582955

IUPAC1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
SMILESO=C1CNC(=O)COCC(=O)NCC(=O)NCCOCCN1
InChIInChI=1S/C12H20N4O6/c17-9-5-15-11(19)7-22-8-12(20)16-6-10(18)14-2-4-21-3-1-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyUBRZNOJERFSXFJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP-3.50
Rot. Bonds

About 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone

1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone (PubChem CID 582955) 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-3,6,14,17-tetrone.

Molecular Properties

Compound Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
PubChem CID582955
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
SMILESO=C1CNC(=O)COCC(=O)NCC(=O)NCCOCCN1
InChIInChI=1S/C12H20N4O6/c17-9-5-15-11(19)7-22-8-12(20)16-6-10(18)14-2-4-21-3-1-13-9/h1-8H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)
InChIKeyUBRZNOJERFSXFJ-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

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Frequently Asked Questions

What is the IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone (CID 582955) is 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone.
What is the SMILES notation for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The canonical SMILES for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone is O=C1CNC(=O)COCC(=O)NCC(=O)NCCOCCN1.
What is the InChIKey of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The InChIKey is UBRZNOJERFSXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O6/c17-9-5-15-11(19)7-22-8-12(20)16-6-10(18)14-2-4-21-3-1-13-9/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-3,6,14,17-tetrone?
1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-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-3,6,14,17-tetrone is sourced from PubChem (CID 582955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).