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

C23H20N2OS — CID 122180285

IUPAC7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cncc(CN2CCOc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIInChI=1S/C23H20N2OS/c1-2-6-23-20(5-1)21(16-27-23)18-7-8-22-19(12-18)15-25(10-11-26-22)14-17-4-3-9-24-13-17/h1-9,12-13,16H,10-11,14-15H2
InChIKeyFLAFRIARUFOOPM-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.36
Rot. Bonds3

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

7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180285) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180285
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cncc(CN2CCOc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIInChI=1S/C23H20N2OS/c1-2-6-23-20(5-1)21(16-27-23)18-7-8-22-19(12-18)15-25(10-11-26-22)14-17-4-3-9-24-13-17/h1-9,12-13,16H,10-11,14-15H2
InChIKeyFLAFRIARUFOOPM-UHFFFAOYSA-N
XLogP5.36
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.36
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)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180285) is 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is c1cncc(CN2CCOc3ccc(-c4csc5ccccc45)cc3C2)c1.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FLAFRIARUFOOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-2-6-23-20(5-1)21(16-27-23)18-7-8-22-19(12-18)15-25(10-11-26-22)14-17-4-3-9-24-13-17/h1-9,12-13,16H,10-11,14-15H2.
What are the key properties of 7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 372.49 g/mol, XLogP of 5.36, 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)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).