2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione

C16H22N2O4 — CID 102178330

IUPAC2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
SMILESO=C1COc2ccccc2OCC(=O)NCCCCCCN1
InChIInChI=1S/C16H22N2O4/c19-15-11-21-13-7-3-4-8-14(13)22-12-16(20)18-10-6-2-1-5-9-17-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,19)(H,18,20)
InChIKeyVMYHTGIXRHGAEG-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.25
Rot. Bonds

About 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione

2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione (PubChem CID 102178330) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione.

Molecular Properties

Compound Name2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
PubChem CID102178330
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
SMILESO=C1COc2ccccc2OCC(=O)NCCCCCCN1
InChIInChI=1S/C16H22N2O4/c19-15-11-21-13-7-3-4-8-14(13)22-12-16(20)18-10-6-2-1-5-9-17-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,19)(H,18,20)
InChIKeyVMYHTGIXRHGAEG-UHFFFAOYSA-N
XLogP1.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione?
The IUPAC name of 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione (CID 102178330) is 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione.
What is the SMILES notation for 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione?
The canonical SMILES for 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione is O=C1COc2ccccc2OCC(=O)NCCCCCCN1.
What is the InChIKey of 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione?
The InChIKey is VMYHTGIXRHGAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-15-11-21-13-7-3-4-8-14(13)22-12-16(20)18-10-6-2-1-5-9-17-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,19)(H,18,20).
What are the key properties of 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione?
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione has a molecular weight of 306.36 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione is sourced from PubChem (CID 102178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).