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

C10H12N2O2 — CID 57471845

IUPAC(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccccc21
InChIInChI=1S/C10H12N2O2/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyWGQRJYAYYNVCJS-ZETCQYMHSA-N
MW192.22 g/mol
LogP0.37
Rot. Bonds

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

(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 57471845) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID57471845
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccccc21
InChIInChI=1S/C10H12N2O2/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyWGQRJYAYYNVCJS-ZETCQYMHSA-N
XLogP0.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 57471845) is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2ccccc21.
What is the InChIKey of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WGQRJYAYYNVCJS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13/h2-5,7H,6,11H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 192.22 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 57471845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).