1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone

C13H20N2O6 — CID 594066

IUPAC1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone
SMILESO=C1CCC(=O)OCCCOC(=O)CCC(=O)NCCN1
InChIInChI=1S/C13H20N2O6/c16-10-2-4-12(18)20-8-1-9-21-13(19)5-3-11(17)15-7-6-14-10/h1-9H2,(H,14,16)(H,15,17)
InChIKeyPVSCMTGMQJMAFQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.73
Rot. Bonds

About 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone

1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone (PubChem CID 594066) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone.

Molecular Properties

Compound Name1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone
PubChem CID594066
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone
SMILESO=C1CCC(=O)OCCCOC(=O)CCC(=O)NCCN1
InChIInChI=1S/C13H20N2O6/c16-10-2-4-12(18)20-8-1-9-21-13(19)5-3-11(17)15-7-6-14-10/h1-9H2,(H,14,16)(H,15,17)
InChIKeyPVSCMTGMQJMAFQ-UHFFFAOYSA-N
XLogP-0.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,4,9,12-tetrazacyclohexadecane-5,8,13,16-tetrone
CID 12581071
1,3-dioxolan-2-one;ethane;oxolan-2-one;pyrrolidin-2-one
CID 143419693
1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
CID 174988163
oxolan-2-one;yttrium
CID 157257098
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454
1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone
CID 10481144
(213C)oxolan-2-one
CID 175700736
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
aziridine;oxepan-2-one
CID 170852282
oxolan-2-one;silver
CID 175854718
diiminoazanium;1,6-dioxecane-2,5-dione
CID 175181810

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone?
The IUPAC name of 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone (CID 594066) is 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone.
What is the SMILES notation for 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone?
The canonical SMILES for 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone is O=C1CCC(=O)OCCCOC(=O)CCC(=O)NCCN1.
What is the InChIKey of 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone?
The InChIKey is PVSCMTGMQJMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c16-10-2-4-12(18)20-8-1-9-21-13(19)5-3-11(17)15-7-6-14-10/h1-9H2,(H,14,16)(H,15,17).
What are the key properties of 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone?
1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone has a molecular weight of 300.31 g/mol, XLogP of -0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxa-10,13-diazacycloheptadecane-6,9,14,17-tetrone is sourced from PubChem (CID 594066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).