(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

C19H20ClN3O3S — CID 154891992

IUPAC(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
SMILESC[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl
InChIInChI=1S/C19H19N3O3S.ClH/c1-11(20)19(24)22-6-7-25-17-13(10-22)8-12(9-15(17)23)18-21-14-4-2-3-5-16(14)26-18;/h2-5,8-9,11,23H,6-7,10,20H2,1H3;1H/t11-;/m1./s1
InChIKeyPMYFMRGDEUVNEB-RFVHGSKJSA-N
MW405.91 g/mol
LogP3.16
Rot. Bonds2

About (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

(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 (PubChem CID 154891992) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154891992
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name(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
SMILESC[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl
InChIInChI=1S/C19H19N3O3S.ClH/c1-11(20)19(24)22-6-7-25-17-13(10-22)8-12(9-15(17)23)18-21-14-4-2-3-5-16(14)26-18;/h2-5,8-9,11,23H,6-7,10,20H2,1H3;1H/t11-;/m1./s1
InChIKeyPMYFMRGDEUVNEB-RFVHGSKJSA-N
XLogP3.16
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795
(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
CID 154884846
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222430
7-(1,3-benzothiazol-2-yl)-4-[(2S)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222429
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
CID 154885955
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
CID 56744571
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](N)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl.
What is the InChIKey of (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?
The InChIKey is PMYFMRGDEUVNEB-RFVHGSKJSA-N. The full InChI is InChI=1S/C19H19N3O3S.ClH/c1-11(20)19(24)22-6-7-25-17-13(10-22)8-12(9-15(17)23)18-21-14-4-2-3-5-16(14)26-18;/h2-5,8-9,11,23H,6-7,10,20H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 405.91 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154891992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).