6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

C14H22N2O2 — CID 161101695

IUPAC6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESc1cc2nc(c1)CNCCOCCOCCCC2
InChIInChI=1S/C14H22N2O2/c1-2-8-17-10-11-18-9-7-15-12-14-6-3-5-13(4-1)16-14/h3,5-6,15H,1-2,4,7-12H2
InChIKeyIWHGZNSYPVKTKD-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds

About 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene

6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (PubChem CID 161101695) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.

Molecular Properties

Compound Name6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
PubChem CID161101695
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
SMILESc1cc2nc(c1)CNCCOCCOCCCC2
InChIInChI=1S/C14H22N2O2/c1-2-8-17-10-11-18-9-7-15-12-14-6-3-5-13(4-1)16-14/h3,5-6,15H,1-2,4,7-12H2
InChIKeyIWHGZNSYPVKTKD-UHFFFAOYSA-N
XLogP1.54
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The IUPAC name of 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene (CID 161101695) is 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene.
What is the SMILES notation for 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The canonical SMILES for 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is c1cc2nc(c1)CNCCOCCOCCCC2.
What is the InChIKey of 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
The InChIKey is IWHGZNSYPVKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-8-17-10-11-18-9-7-15-12-14-6-3-5-13(4-1)16-14/h3,5-6,15H,1-2,4,7-12H2.
What are the key properties of 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene?
6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene has a molecular weight of 250.34 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dioxa-3,18-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene is sourced from PubChem (CID 161101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).