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

C19H19NO3 — CID 121277955

IUPAC(2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(c1ccc(OC)cc1)c1cccc2c1O[C@@H](C)CC(=O)N2
InChIInChI=1S/C19H19NO3/c1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14/h4-10,12H,2,11H2,1,3H3,(H,20,21)/t12-/m0/s1
InChIKeyZJGJREFJIOIIIU-LBPRGKRZSA-N
MW309.37 g/mol
LogP3.87
Rot. Bonds3

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

(2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121277955) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121277955
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(c1ccc(OC)cc1)c1cccc2c1O[C@@H](C)CC(=O)N2
InChIInChI=1S/C19H19NO3/c1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14/h4-10,12H,2,11H2,1,3H3,(H,20,21)/t12-/m0/s1
InChIKeyZJGJREFJIOIIIU-LBPRGKRZSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121277955) is (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C=C(c1ccc(OC)cc1)c1cccc2c1O[C@@H](C)CC(=O)N2.
What is the InChIKey of (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZJGJREFJIOIIIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14/h4-10,12H,2,11H2,1,3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2S)-9-[1-(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 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121277955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).