1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone

C30H28N4O3S — CID 45489203

IUPAC1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)n1
InChIInChI=1S/C30H28N4O3S/c1-21-9-12-34(32-21)19-29(35)33-13-15-37-30-23(18-33)16-22(26-20-38-28-8-3-2-7-25(26)28)17-27(30)36-14-10-24-6-4-5-11-31-24/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3
InChIKeyLRLVOSJVLCVBFL-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.51
Rot. Bonds7

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

1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 45489203) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID45489203
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)n1
InChIInChI=1S/C30H28N4O3S/c1-21-9-12-34(32-21)19-29(35)33-13-15-37-30-23(18-33)16-22(26-20-38-28-8-3-2-7-25(26)28)17-27(30)36-14-10-24-6-4-5-11-31-24/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3
InChIKeyLRLVOSJVLCVBFL-UHFFFAOYSA-N
XLogP5.51
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 45489203) is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)n1.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is LRLVOSJVLCVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-21-9-12-34(32-21)19-29(35)33-13-15-37-30-23(18-33)16-22(26-20-38-28-8-3-2-7-25(26)28)17-27(30)36-14-10-24-6-4-5-11-31-24/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 524.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 45489203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).