1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

C17H21NO3S — CID 122143387

IUPAC1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCC=Cc3ccccc32)CC1
InChIInChI=1S/C17H21NO3S/c1-22(20,21)13-17(9-10-17)12-16(19)18-11-5-4-7-14-6-2-3-8-15(14)18/h2-4,6-8H,5,9-13H2,1H3
InChIKeyQULFKVHZYWXMGX-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.65
Rot. Bonds4

About 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (PubChem CID 122143387) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
PubChem CID122143387
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCC=Cc3ccccc32)CC1
InChIInChI=1S/C17H21NO3S/c1-22(20,21)13-17(9-10-17)12-16(19)18-11-5-4-7-14-6-2-3-8-15(14)18/h2-4,6-8H,5,9-13H2,1H3
InChIKeyQULFKVHZYWXMGX-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (CID 122143387) is 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is CS(=O)(=O)CC1(CC(=O)N2CCC=Cc3ccccc32)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The InChIKey is QULFKVHZYWXMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-22(20,21)13-17(9-10-17)12-16(19)18-11-5-4-7-14-6-2-3-8-15(14)18/h2-4,6-8H,5,9-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzazepin-1-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 122143387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).