(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

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

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Launch Full Analysis

Related Compounds

3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
3-amino-8-bromo-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;hydrochloride
CID 166773075
3-amino-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
CID 135309082
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
3-amino-6-bromo-2,3-dihydrochromen-4-one
CID 71390958
(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 131093686
3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;hydrochloride
CID 130298996
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 131744784

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).