(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one

C22H25NO3 — CID 177392467

IUPAC(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one
SMILESO=C1CCc2ccccc2OCCC/C=C/CC(c2ccccc2)ON1
InChIInChI=1S/C22H25NO3/c24-22-16-15-19-12-7-8-13-20(19)25-17-9-2-1-6-14-21(26-23-22)18-10-4-3-5-11-18/h1,3-8,10-13,21H,2,9,14-17H2,(H,23,24)/b6-1+
InChIKeyUVRLSMJGBGLTNA-LZCJLJQNSA-N
MW351.45 g/mol
LogP4.53
Rot. Bonds1

About (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one

(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one (PubChem CID 177392467) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one.

Molecular Properties

Compound Name(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one
PubChem CID177392467
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one
SMILESO=C1CCc2ccccc2OCCC/C=C/CC(c2ccccc2)ON1
InChIInChI=1S/C22H25NO3/c24-22-16-15-19-12-7-8-13-20(19)25-17-9-2-1-6-14-21(26-23-22)18-10-4-3-5-11-18/h1,3-8,10-13,21H,2,9,14-17H2,(H,23,24)/b6-1+
InChIKeyUVRLSMJGBGLTNA-LZCJLJQNSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one?
The IUPAC name of (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one (CID 177392467) is (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one.
What is the SMILES notation for (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one?
The canonical SMILES for (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one is O=C1CCc2ccccc2OCCC/C=C/CC(c2ccccc2)ON1.
What is the InChIKey of (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one?
The InChIKey is UVRLSMJGBGLTNA-LZCJLJQNSA-N. The full InChI is InChI=1S/C22H25NO3/c24-22-16-15-19-12-7-8-13-20(19)25-17-9-2-1-6-14-21(26-23-22)18-10-4-3-5-11-18/h1,3-8,10-13,21H,2,9,14-17H2,(H,23,24)/b6-1+.
What are the key properties of (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one?
(6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one has a molecular weight of 351.45 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-phenyl-2,10-dioxa-11-azabicyclo[13.4.0]nonadeca-1(19),6,15,17-tetraen-12-one is sourced from PubChem (CID 177392467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).