(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one

C15H19NO3 — CID 70874881

IUPAC(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one
SMILESO=C1NCCCOC/C=C/C=C\OC2C=CC=CC12
InChIInChI=1S/C15H19NO3/c17-15-13-7-2-3-8-14(13)19-12-5-1-4-10-18-11-6-9-16-15/h1-5,7-8,12-14H,6,9-11H2,(H,16,17)/b4-1+,12-5-
InChIKeyXZSBJIQNNKLPBU-OWCNVDNLSA-N
MW261.32 g/mol
LogP1.72
Rot. Bonds

About (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one

(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one (PubChem CID 70874881) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one.

Molecular Properties

Compound Name(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one
PubChem CID70874881
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one
SMILESO=C1NCCCOC/C=C/C=C\OC2C=CC=CC12
InChIInChI=1S/C15H19NO3/c17-15-13-7-2-3-8-14(13)19-12-5-1-4-10-18-11-6-9-16-15/h1-5,7-8,12-14H,6,9-11H2,(H,16,17)/b4-1+,12-5-
InChIKeyXZSBJIQNNKLPBU-OWCNVDNLSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one?
The IUPAC name of (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one (CID 70874881) is (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one.
What is the SMILES notation for (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one?
The canonical SMILES for (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one is O=C1NCCCOC/C=C/C=C\OC2C=CC=CC12.
What is the InChIKey of (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one?
The InChIKey is XZSBJIQNNKLPBU-OWCNVDNLSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15-13-7-2-3-8-14(13)19-12-5-1-4-10-18-11-6-9-16-15/h1-5,7-8,12-14H,6,9-11H2,(H,16,17)/b4-1+,12-5-.
What are the key properties of (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one?
(3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one has a molecular weight of 261.32 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-3,5,15,17-tetraen-13-one is sourced from PubChem (CID 70874881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).