(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H19NO3 — CID 121271715

IUPAC(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1ccc(/C=C/c2cccc3c2O[C@H](C)CC(=O)N3)cc1
InChIInChI=1S/C19H19NO3/c1-13-12-18(21)20-17-5-3-4-15(19(17)23-13)9-6-14-7-10-16(22-2)11-8-14/h3-11,13H,12H2,1-2H3,(H,20,21)/b9-6+/t13-/m1/s1
InChIKeyOMMNKLCYTOCXTG-YSKGHYERSA-N
MW309.37 g/mol
LogP3.98
Rot. Bonds3

About (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121271715) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121271715
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1ccc(/C=C/c2cccc3c2O[C@H](C)CC(=O)N3)cc1
InChIInChI=1S/C19H19NO3/c1-13-12-18(21)20-17-5-3-4-15(19(17)23-13)9-6-14-7-10-16(22-2)11-8-14/h3-11,13H,12H2,1-2H3,(H,20,21)/b9-6+/t13-/m1/s1
InChIKeyOMMNKLCYTOCXTG-YSKGHYERSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121271715) is (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is COc1ccc(/C=C/c2cccc3c2O[C@H](C)CC(=O)N3)cc1.
What is the InChIKey of (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is OMMNKLCYTOCXTG-YSKGHYERSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-12-18(21)20-17-5-3-4-15(19(17)23-13)9-6-14-7-10-16(22-2)11-8-14/h3-11,13H,12H2,1-2H3,(H,20,21)/b9-6+/t13-/m1/s1.
What are the key properties of (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 309.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121271715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).