6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one

C26H25NO4 — CID 21189814

IUPAC6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(C2CCNC(=O)O2)cc1OC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H25NO4/c1-29-23-13-12-19(22-14-15-27-26(28)31-22)16-24(23)30-25-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)25/h2-9,12-13,16,22,25H,10-11,14-15H2,1H3,(H,27,28)
InChIKeyHBAGRFSOOQNVHW-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.13
Rot. Bonds4

About 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one

6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one (PubChem CID 21189814) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one
PubChem CID21189814
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(C2CCNC(=O)O2)cc1OC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H25NO4/c1-29-23-13-12-19(22-14-15-27-26(28)31-22)16-24(23)30-25-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)25/h2-9,12-13,16,22,25H,10-11,14-15H2,1H3,(H,27,28)
InChIKeyHBAGRFSOOQNVHW-UHFFFAOYSA-N
XLogP5.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one (CID 21189814) is 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one is COc1ccc(C2CCNC(=O)O2)cc1OC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one?
The InChIKey is HBAGRFSOOQNVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-29-23-13-12-19(22-14-15-27-26(28)31-22)16-24(23)30-25-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)25/h2-9,12-13,16,22,25H,10-11,14-15H2,1H3,(H,27,28).
What are the key properties of 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one?
6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one has a molecular weight of 415.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methoxy-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 21189814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).