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

C21H31N3O2 — CID 146041115

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21(16-23-13-14-26-20-4-2-1-3-19(20)15-23)24-11-7-18(8-12-24)17-5-9-22-10-6-17/h1-4,17-18,22H,5-16H2
InChIKeySZBRAPGNASYJGO-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.12
Rot. Bonds3

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone (PubChem CID 146041115) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
PubChem CID146041115
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21(16-23-13-14-26-20-4-2-1-3-19(20)15-23)24-11-7-18(8-12-24)17-5-9-22-10-6-17/h1-4,17-18,22H,5-16H2
InChIKeySZBRAPGNASYJGO-UHFFFAOYSA-N
XLogP2.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
1-[(6R,11S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylpropan-1-one
CID 165417601
3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one
CID 86286231
(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 126432863
4-piperidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 55159660
(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111244
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 118780145
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone (CID 146041115) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone is O=C(CN1CCOc2ccccc2C1)N1CCC(C2CCNCC2)CC1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is SZBRAPGNASYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-21(16-23-13-14-26-20-4-2-1-3-19(20)15-23)24-11-7-18(8-12-24)17-5-9-22-10-6-17/h1-4,17-18,22H,5-16H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 357.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 146041115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).