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

C29H28N2O6S — CID 45212882

IUPAC[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC3CCOC3)C2)c(OC)c1
InChIInChI=1S/C29H28N2O6S/c1-33-20-7-8-22(24(15-20)34-2)29(32)31-10-12-36-27-19(16-31)13-18(14-25(27)37-21-9-11-35-17-21)28-30-23-5-3-4-6-26(23)38-28/h3-8,13-15,21H,9-12,16-17H2,1-2H3
InChIKeyMJGPBERINQMLBG-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.18
Rot. Bonds6

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

[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 45212882) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 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]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID45212882
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC3CCOC3)C2)c(OC)c1
InChIInChI=1S/C29H28N2O6S/c1-33-20-7-8-22(24(15-20)34-2)29(32)31-10-12-36-27-19(16-31)13-18(14-25(27)37-21-9-11-35-17-21)28-30-23-5-3-4-6-26(23)38-28/h3-8,13-15,21H,9-12,16-17H2,1-2H3
InChIKeyMJGPBERINQMLBG-UHFFFAOYSA-N
XLogP5.18
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(3-chlorophenyl)methanone
CID 45196284
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
2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
CID 118757703
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 26329236
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230
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

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]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [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) is [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC3CCOC3)C2)c(OC)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]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is MJGPBERINQMLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-33-20-7-8-22(24(15-20)34-2)29(32)31-10-12-36-27-19(16-31)13-18(14-25(27)37-21-9-11-35-17-21)28-30-23-5-3-4-6-26(23)38-28/h3-8,13-15,21H,9-12,16-17H2,1-2H3.
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]-(2,4-dimethoxyphenyl)methanone?
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 532.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 45212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).