2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

C24H29N3O4S — CID 55845754

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H29N3O4S/c28-24(18-25-14-15-31-23-7-3-2-6-20(23)17-25)27-13-10-19-16-21(8-9-22(19)27)32(29,30)26-11-4-1-5-12-26/h2-3,6-9,16H,1,4-5,10-15,17-18H2
InChIKeyUJSDOJMRSDNJKG-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.64
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 55845754) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID55845754
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H29N3O4S/c28-24(18-25-14-15-31-23-7-3-2-6-20(23)17-25)27-13-10-19-16-21(8-9-22(19)27)32(29,30)26-11-4-1-5-12-26/h2-3,6-9,16H,1,4-5,10-15,17-18H2
InChIKeyUJSDOJMRSDNJKG-UHFFFAOYSA-N
XLogP2.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55868324
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55846263
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24525602
3-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]quinazolin-4-one
CID 24526028
furan-2-yl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17416161
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
(E)-3-phenyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 55438489
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 24526203
2-(N-ethyl-3-fluoroanilino)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55868878
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24526245
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 23603554

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone (CID 55845754) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is O=C(CN1CCOc2ccccc2C1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is UJSDOJMRSDNJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-24(18-25-14-15-31-23-7-3-2-6-20(23)17-25)27-13-10-19-16-21(8-9-22(19)27)32(29,30)26-11-4-1-5-12-26/h2-3,6-9,16H,1,4-5,10-15,17-18H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 455.58 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 55845754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).