1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione

C10H19N3O4 — CID 12997860

IUPAC1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione
SMILESO=C1CNCC(=O)NCCOCCOCCN1
InChIInChI=1S/C10H19N3O4/c14-9-7-11-8-10(15)13-2-4-17-6-5-16-3-1-12-9/h11H,1-8H2,(H,12,14)(H,13,15)
InChIKeyQFHRFCZENKEAEQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP-2.14
Rot. Bonds

About 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione

1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione (PubChem CID 12997860) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione.

Molecular Properties

Compound Name1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione
PubChem CID12997860
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione
SMILESO=C1CNCC(=O)NCCOCCOCCN1
InChIInChI=1S/C10H19N3O4/c14-9-7-11-8-10(15)13-2-4-17-6-5-16-3-1-12-9/h11H,1-8H2,(H,12,14)(H,13,15)
InChIKeyQFHRFCZENKEAEQ-UHFFFAOYSA-N
XLogP-2.14
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione?
The IUPAC name of 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione (CID 12997860) is 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione.
What is the SMILES notation for 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione?
The canonical SMILES for 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione is O=C1CNCC(=O)NCCOCCOCCN1.
What is the InChIKey of 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione?
The InChIKey is QFHRFCZENKEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c14-9-7-11-8-10(15)13-2-4-17-6-5-16-3-1-12-9/h11H,1-8H2,(H,12,14)(H,13,15).
What are the key properties of 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione?
1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione has a molecular weight of 245.28 g/mol, XLogP of -2.14, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,10,13-triazacyclopentadecane-8,12-dione is sourced from PubChem (CID 12997860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).