(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C12H16N2O4 — CID 157046192

IUPAC(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)[C@@H](N)CO2
InChIInChI=1S/C12H16N2O4/c1-14-8-4-10(16-2)11(17-3)5-9(8)18-6-7(13)12(14)15/h4-5,7H,6,13H2,1-3H3/t7-/m0/s1
InChIKeyWNAQXUIDJVGMTN-ZETCQYMHSA-N
MW252.27 g/mol
LogP0.39
Rot. Bonds2

About (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 157046192) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID157046192
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)[C@@H](N)CO2
InChIInChI=1S/C12H16N2O4/c1-14-8-4-10(16-2)11(17-3)5-9(8)18-6-7(13)12(14)15/h4-5,7H,6,13H2,1-3H3/t7-/m0/s1
InChIKeyWNAQXUIDJVGMTN-ZETCQYMHSA-N
XLogP0.39
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 157046192) is (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is COc1cc2c(cc1OC)N(C)C(=O)[C@@H](N)CO2.
What is the InChIKey of (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WNAQXUIDJVGMTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-8-4-10(16-2)11(17-3)5-9(8)18-6-7(13)12(14)15/h4-5,7H,6,13H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 252.27 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7,8-dimethoxy-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 157046192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).