[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride

C21H22ClN3O3S — CID 154885955

IUPAC[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCCN1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C21H21N3O3S.ClH/c25-17-11-13(20-23-15-4-1-2-6-18(15)28-20)10-14-12-24(8-9-27-19(14)17)21(26)16-5-3-7-22-16;/h1-2,4,6,10-11,16,22,25H,3,5,7-9,12H2;1H/t16-;/m1./s1
InChIKeyCVCKDHVEDDUNQD-PKLMIRHRSA-N
MW431.95 g/mol
LogP3.56
Rot. Bonds2

About [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride

[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 154885955) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID154885955
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C([C@H]1CCCN1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1
InChIInChI=1S/C21H21N3O3S.ClH/c25-17-11-13(20-23-15-4-1-2-6-18(15)28-20)10-14-12-24(8-9-27-19(14)17)21(26)16-5-3-7-22-16;/h1-2,4,6,10-11,16,22,25H,3,5,7-9,12H2;1H/t16-;/m1./s1
InChIKeyCVCKDHVEDDUNQD-PKLMIRHRSA-N
XLogP3.56
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
(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
(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
(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
5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42472459
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
CID 56712518
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
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)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222430

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [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) is [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride is Cl.O=C([C@H]1CCCN1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is CVCKDHVEDDUNQD-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H21N3O3S.ClH/c25-17-11-13(20-23-15-4-1-2-6-18(15)28-20)10-14-12-24(8-9-27-19(14)17)21(26)16-5-3-7-22-16;/h1-2,4,6,10-11,16,22,25H,3,5,7-9,12H2;1H/t16-;/m1./s1.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride?
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 431.95 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 154885955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).