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

C10H13ClN2O2 — CID 67328139

IUPAC(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccccc21.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1
InChIKeyLGLCJIIJYYSZRU-FJXQXJEOSA-N
MW228.68 g/mol
LogP0.79
Rot. Bonds

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

(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 67328139) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID67328139
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccccc21.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1
InChIKeyLGLCJIIJYYSZRU-FJXQXJEOSA-N
XLogP0.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.79
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;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 67328139) is (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccccc21.Cl.
What is the InChIKey of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is LGLCJIIJYYSZRU-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;/h2-5,7H,6,11H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 0.79, 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;hydrochloride is sourced from PubChem (CID 67328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).