(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one

C26H23NO3 — CID 166448249

IUPAC(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCOc1cccc(/C=C/[C@]23O[C@H](c4ccccc4)CCN2C(=O)c2ccccc23)c1
InChIInChI=1S/C26H23NO3/c1-29-21-11-7-8-19(18-21)14-16-26-23-13-6-5-12-22(23)25(28)27(26)17-15-24(30-26)20-9-3-2-4-10-20/h2-14,16,18,24H,15,17H2,1H3/b16-14+/t24-,26+/m0/s1
InChIKeyANSNLPIYSGVANZ-HSECNNOPSA-N
MW397.47 g/mol
LogP5.18
Rot. Bonds4

About (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one

(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one (PubChem CID 166448249) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one.

Molecular Properties

Compound Name(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
PubChem CID166448249
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
SMILESCOc1cccc(/C=C/[C@]23O[C@H](c4ccccc4)CCN2C(=O)c2ccccc23)c1
InChIInChI=1S/C26H23NO3/c1-29-21-11-7-8-19(18-21)14-16-26-23-13-6-5-12-22(23)25(28)27(26)17-15-24(30-26)20-9-3-2-4-10-20/h2-14,16,18,24H,15,17H2,1H3/b16-14+/t24-,26+/m0/s1
InChIKeyANSNLPIYSGVANZ-HSECNNOPSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The IUPAC name of (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one (CID 166448249) is (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one.
What is the SMILES notation for (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The canonical SMILES for (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one is COc1cccc(/C=C/[C@]23O[C@H](c4ccccc4)CCN2C(=O)c2ccccc23)c1.
What is the InChIKey of (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
The InChIKey is ANSNLPIYSGVANZ-HSECNNOPSA-N. The full InChI is InChI=1S/C26H23NO3/c1-29-21-11-7-8-19(18-21)14-16-26-23-13-6-5-12-22(23)25(28)27(26)17-15-24(30-26)20-9-3-2-4-10-20/h2-14,16,18,24H,15,17H2,1H3/b16-14+/t24-,26+/m0/s1.
What are the key properties of (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one?
(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one has a molecular weight of 397.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one is sourced from PubChem (CID 166448249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).