3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene

C14H13NO2 — CID 152758645

IUPAC3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene
SMILESC1=CC=CC=CC2=NCOC2=COC=CC=C1
InChIInChI=1S/C14H13NO2/c1-2-4-6-8-10-16-11-14-13(15-12-17-14)9-7-5-3-1/h1-11H,12H2
InChIKeyMRHRWHMFBWCWNR-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.03
Rot. Bonds

About 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene

3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene (PubChem CID 152758645) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene.

Molecular Properties

Compound Name3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene
PubChem CID152758645
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene
SMILESC1=CC=CC=CC2=NCOC2=COC=CC=C1
InChIInChI=1S/C14H13NO2/c1-2-4-6-8-10-16-11-14-13(15-12-17-14)9-7-5-3-1/h1-11H,12H2
InChIKeyMRHRWHMFBWCWNR-UHFFFAOYSA-N
XLogP3.03
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene?
The IUPAC name of 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene (CID 152758645) is 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene.
What is the SMILES notation for 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene?
The canonical SMILES for 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene is C1=CC=CC=CC2=NCOC2=COC=CC=C1.
What is the InChIKey of 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene?
The InChIKey is MRHRWHMFBWCWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-4-6-8-10-16-11-14-13(15-12-17-14)9-7-5-3-1/h1-11H,12H2.
What are the key properties of 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene?
3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene has a molecular weight of 227.26 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dioxa-15-azabicyclo[12.3.0]heptadeca-1,4,6,8,10,12,14-heptaene is sourced from PubChem (CID 152758645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).