7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H22N2OS — CID 122180288

IUPAC7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22N2OS/c1-17-11-19(22-16-28-23-7-3-2-6-21(22)23)12-20-15-26(9-10-27-24(17)20)14-18-5-4-8-25-13-18/h2-8,11-13,16H,9-10,14-15H2,1H3
InChIKeyRMSRTQHYPSOZOD-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.67
Rot. Bonds3

About 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180288) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180288
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22N2OS/c1-17-11-19(22-16-28-23-7-3-2-6-21(22)23)12-20-15-26(9-10-27-24(17)20)14-18-5-4-8-25-13-18/h2-8,11-13,16H,9-10,14-15H2,1H3
InChIKeyRMSRTQHYPSOZOD-UHFFFAOYSA-N
XLogP5.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 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-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180288) is 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is RMSRTQHYPSOZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-17-11-19(22-16-28-23-7-3-2-6-21(22)23)12-20-15-26(9-10-27-24(17)20)14-18-5-4-8-25-13-18/h2-8,11-13,16H,9-10,14-15H2,1H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 386.52 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).