(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C10H14ClN3O2 — CID 154698028

IUPAC(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(N)cc21.Cl
InChIInChI=1S/C10H13N3O2.ClH/c1-13-8-4-6(11)2-3-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,11-12H2,1H3;1H/t7-;/m0./s1
InChIKeyLVCJJTABXGHBLQ-FJXQXJEOSA-N
MW243.69 g/mol
LogP0.37
Rot. Bonds

About (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 154698028) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID154698028
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(N)cc21.Cl
InChIInChI=1S/C10H13N3O2.ClH/c1-13-8-4-6(11)2-3-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,11-12H2,1H3;1H/t7-;/m0./s1
InChIKeyLVCJJTABXGHBLQ-FJXQXJEOSA-N
XLogP0.37
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
(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
(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 148939602
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
2-[(3-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)oxy]-2-cyclopropylacetamide;hydrochloride
CID 175596465
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156842869
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 154698028) is (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(N)cc21.Cl.
What is the InChIKey of (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is LVCJJTABXGHBLQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH/c1-13-8-4-6(11)2-3-9(8)15-5-7(12)10(13)14;/h2-4,7H,5,11-12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 154698028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).