1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione

C15H22N2O7 — CID 10783459

IUPAC1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione
SMILESO=C1CCC(=O)N(OC2CCCCO2)C(=O)N1OC1CCCCO1
InChIInChI=1S/C15H22N2O7/c18-11-7-8-12(19)17(24-14-6-2-4-10-22-14)15(20)16(11)23-13-5-1-3-9-21-13/h13-14H,1-10H2
InChIKeyKSAQTQRZYXVTOU-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.47
Rot. Bonds4

About 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione

1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione (PubChem CID 10783459) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione.

Molecular Properties

Compound Name1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione
PubChem CID10783459
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione
SMILESO=C1CCC(=O)N(OC2CCCCO2)C(=O)N1OC1CCCCO1
InChIInChI=1S/C15H22N2O7/c18-11-7-8-12(19)17(24-14-6-2-4-10-22-14)15(20)16(11)23-13-5-1-3-9-21-13/h13-14H,1-10H2
InChIKeyKSAQTQRZYXVTOU-UHFFFAOYSA-N
XLogP1.47
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione?
The IUPAC name of 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione (CID 10783459) is 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione.
What is the SMILES notation for 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione?
The canonical SMILES for 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione is O=C1CCC(=O)N(OC2CCCCO2)C(=O)N1OC1CCCCO1.
What is the InChIKey of 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione?
The InChIKey is KSAQTQRZYXVTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7/c18-11-7-8-12(19)17(24-14-6-2-4-10-22-14)15(20)16(11)23-13-5-1-3-9-21-13/h13-14H,1-10H2.
What are the key properties of 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione?
1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione has a molecular weight of 342.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxan-2-yloxy)-1,3-diazepane-2,4,7-trione is sourced from PubChem (CID 10783459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).