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

C23H19ClN2OS — CID 122180289

IUPAC7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C23H19ClN2OS/c24-21-11-17(20-15-28-22-6-2-1-5-19(20)22)10-18-14-26(8-9-27-23(18)21)13-16-4-3-7-25-12-16/h1-7,10-12,15H,8-9,13-14H2
InChIKeyATEFYIZFSCUCFR-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.01
Rot. Bonds3

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

7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180289) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180289
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C23H19ClN2OS/c24-21-11-17(20-15-28-22-6-2-1-5-19(20)22)10-18-14-26(8-9-27-23(18)21)13-16-4-3-7-25-12-16/h1-7,10-12,15H,8-9,13-14H2
InChIKeyATEFYIZFSCUCFR-UHFFFAOYSA-N
XLogP6.01
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180289) is 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ATEFYIZFSCUCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c24-21-11-17(20-15-28-22-6-2-1-5-19(20)22)10-18-14-26(8-9-27-23(18)21)13-16-4-3-7-25-12-16/h1-7,10-12,15H,8-9,13-14H2.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-9-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 406.94 g/mol, XLogP of 6.01, 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-chloro-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).