[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone

C27H23ClN2O4S — CID 45196284

IUPAC[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1
InChIInChI=1S/C27H23ClN2O4S/c28-20-5-3-4-17(13-20)27(31)30-9-11-33-25-19(15-30)12-18(14-23(25)34-21-8-10-32-16-21)26-29-22-6-1-2-7-24(22)35-26/h1-7,12-14,21H,8-11,15-16H2
InChIKeyUFRMOQZMSJEOQB-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.82
Rot. Bonds4

About [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone

[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone (PubChem CID 45196284) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone
PubChem CID45196284
Molecular FormulaC27H23ClN2O4S
Molecular Weight507.01 g/mol
Exact Mass506.11
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1
InChIInChI=1S/C27H23ClN2O4S/c28-20-5-3-4-17(13-20)27(31)30-9-11-33-25-19(15-30)12-18(14-23(25)34-21-8-10-32-16-21)26-29-22-6-1-2-7-24(22)35-26/h1-7,12-14,21H,8-11,15-16H2
InChIKeyUFRMOQZMSJEOQB-UHFFFAOYSA-N
XLogP5.82
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone
CID 42500487
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45201710
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone
CID 45212882
7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45206022
7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42482638
7-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42407810
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
CID 56712518
5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117
[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclobutylmethanone
CID 26357443
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone (CID 45196284) is [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone?
The InChIKey is UFRMOQZMSJEOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c28-20-5-3-4-17(13-20)27(31)30-9-11-33-25-19(15-30)12-18(14-23(25)34-21-8-10-32-16-21)26-29-22-6-1-2-7-24(22)35-26/h1-7,12-14,21H,8-11,15-16H2.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone?
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone has a molecular weight of 507.01 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 45196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).