3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone

C20H26N2O3 — CID 124742456

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C20H26N2O3/c1-14-12-16(14)19(23)22-9-5-4-7-17(22)20(24)21-10-11-25-18-8-3-2-6-15(18)13-21/h2-3,6,8,14,16-17H,4-5,7,9-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyXYNBXWBDVJOOLE-OIISXLGYSA-N
MW342.44 g/mol
LogP2.44
Rot. Bonds2

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone (PubChem CID 124742456) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone
PubChem CID124742456
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C20H26N2O3/c1-14-12-16(14)19(23)22-9-5-4-7-17(22)20(24)21-10-11-25-18-8-3-2-6-15(18)13-21/h2-3,6,8,14,16-17H,4-5,7,9-13H2,1H3/t14-,16-,17+/m1/s1
InChIKeyXYNBXWBDVJOOLE-OIISXLGYSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone with MolForge

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Related Compounds

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
(2-aminocyclopentyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 64824026
[(1R,3S)-3-aminocyclopentyl]-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 124515765
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
[(2R)-1-benzoylpiperidin-2-yl]-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 124758497
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone (CID 124742456) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone is C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone?
The InChIKey is XYNBXWBDVJOOLE-OIISXLGYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-12-16(14)19(23)22-9-5-4-7-17(22)20(24)21-10-11-25-18-8-3-2-6-15(18)13-21/h2-3,6,8,14,16-17H,4-5,7,9-13H2,1H3/t14-,16-,17+/m1/s1.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone is sourced from PubChem (CID 124742456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).