7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C24H20N2O3S — CID 122180294

IUPAC7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2=O
InChIInChI=1S/C24H20N2O3S/c1-28-21-12-17(20-15-30-22-7-3-2-6-18(20)22)11-19-23(21)29-10-9-26(24(19)27)14-16-5-4-8-25-13-16/h2-8,11-13,15H,9-10,14H2,1H3
InChIKeySTCNCIGJHHIFOF-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.01
Rot. Bonds4

About 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 122180294) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID122180294
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2=O
InChIInChI=1S/C24H20N2O3S/c1-28-21-12-17(20-15-30-22-7-3-2-6-18(20)22)11-19-23(21)29-10-9-26(24(19)27)14-16-5-4-8-25-13-16/h2-8,11-13,15H,9-10,14H2,1H3
InChIKeySTCNCIGJHHIFOF-UHFFFAOYSA-N
XLogP5.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 122180294) is 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2=O.
What is the InChIKey of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is STCNCIGJHHIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-28-21-12-17(20-15-30-22-7-3-2-6-18(20)22)11-19-23(21)29-10-9-26(24(19)27)14-16-5-4-8-25-13-16/h2-8,11-13,15H,9-10,14H2,1H3.
What are the key properties of 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 416.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 122180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).