(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride

C17H21Cl2N3O3 — CID 154887172

IUPAC(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.Cl.Cl
InChIInChI=1S/C17H19N3O3.2ClH/c1-11(18)17(22)20-5-6-23-16-14(10-20)7-13(8-15(16)21)12-3-2-4-19-9-12;;/h2-4,7-9,11,21H,5-6,10,18H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyLNIIRKIXVXUYTE-NVJADKKVSA-N
MW386.28 g/mol
LogP2.37
Rot. Bonds2

About (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride

(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride (PubChem CID 154887172) has the molecular formula C17H21Cl2N3O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
PubChem CID154887172
Molecular FormulaC17H21Cl2N3O3
Molecular Weight386.28 g/mol
Exact Mass385.10
IUPAC Name(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.Cl.Cl
InChIInChI=1S/C17H19N3O3.2ClH/c1-11(18)17(22)20-5-6-23-16-14(10-20)7-13(8-15(16)21)12-3-2-4-19-9-12;;/h2-4,7-9,11,21H,5-6,10,18H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyLNIIRKIXVXUYTE-NVJADKKVSA-N
XLogP2.37
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56720006
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
(2S)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-prop-2-enylsulfanylpropan-1-one
CID 95210293
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
(2S)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(1H-imidazol-5-yl)propan-1-one;dihydrochloride
CID 154884734
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(4-methoxyphenyl)methanone
CID 56714661
[3-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]urea
CID 56702317
(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-morpholin-3-ylmethanone;dihydrochloride
CID 171687133
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride (CID 154887172) is (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride is C[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride?
The InChIKey is LNIIRKIXVXUYTE-NVJADKKVSA-N. The full InChI is InChI=1S/C17H19N3O3.2ClH/c1-11(18)17(22)20-5-6-23-16-14(10-20)7-13(8-15(16)21)12-3-2-4-19-9-12;;/h2-4,7-9,11,21H,5-6,10,18H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride?
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride has a molecular weight of 386.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154887172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).