[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone

C22H19N3O3S — CID 56739790

IUPAC[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)cn1
InChIInChI=1S/C22H19N3O3S/c1-24-11-16(10-23-24)22(27)25-6-7-28-21-15(12-25)8-14(9-19(21)26)18-13-29-20-5-3-2-4-17(18)20/h2-5,8-11,13,26H,6-7,12H2,1H3
InChIKeyHNLLSZDETZFKSJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.04
Rot. Bonds2

About [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone

[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 56739790) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID56739790
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)cn1
InChIInChI=1S/C22H19N3O3S/c1-24-11-16(10-23-24)22(27)25-6-7-28-21-15(12-25)8-14(9-19(21)26)18-13-29-20-5-3-2-4-17(18)20/h2-5,8-11,13,26H,6-7,12H2,1H3
InChIKeyHNLLSZDETZFKSJ-UHFFFAOYSA-N
XLogP4.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone (CID 56739790) is [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)cn1.
What is the InChIKey of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HNLLSZDETZFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-24-11-16(10-23-24)22(27)25-6-7-28-21-15(12-25)8-14(9-19(21)26)18-13-29-20-5-3-2-4-17(18)20/h2-5,8-11,13,26H,6-7,12H2,1H3.
What are the key properties of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone?
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 405.48 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 56739790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).