(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C10H12BrClN2O2 — CID 135309087

IUPAC(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2cc(Br)ccc21.Cl
InChIInChI=1S/C10H11BrN2O2.ClH/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,12H2,1H3;1H/t7-;/m0./s1
InChIKeyGOYCTTLXTUYDQA-FJXQXJEOSA-N
MW307.58 g/mol
LogP1.55
Rot. Bonds

About (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 135309087) has the molecular formula C10H12BrClN2O2 and a molecular weight of 307.58 g/mol. Its IUPAC name is (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID135309087
Molecular FormulaC10H12BrClN2O2
Molecular Weight307.58 g/mol
Exact Mass305.98
IUPAC Name(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2cc(Br)ccc21.Cl
InChIInChI=1S/C10H11BrN2O2.ClH/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,12H2,1H3;1H/t7-;/m0./s1
InChIKeyGOYCTTLXTUYDQA-FJXQXJEOSA-N
XLogP1.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 135309087) is (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2cc(Br)ccc21.Cl.
What is the InChIKey of (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is GOYCTTLXTUYDQA-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11BrN2O2.ClH/c1-13-8-3-2-6(11)4-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 307.58 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 135309087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).