7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

C20H23NO2 — CID 71448775

IUPAC7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1C
InChIInChI=1S/C20H23NO2/c1-13(2)21-19-8-7-17(10-18(19)11-23-12-20(21)22)16-6-5-14(3)15(4)9-16/h5-10,13H,11-12H2,1-4H3
InChIKeyAZYJJRODVGRXJE-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.24
Rot. Bonds2

About 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (PubChem CID 71448775) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
PubChem CID71448775
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1C
InChIInChI=1S/C20H23NO2/c1-13(2)21-19-8-7-17(10-18(19)11-23-12-20(21)22)16-6-5-14(3)15(4)9-16/h5-10,13H,11-12H2,1-4H3
InChIKeyAZYJJRODVGRXJE-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (CID 71448775) is 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is Cc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1C.
What is the InChIKey of 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The InChIKey is AZYJJRODVGRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-13(2)21-19-8-7-17(10-18(19)11-23-12-20(21)22)16-6-5-14(3)15(4)9-16/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one has a molecular weight of 309.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).