2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone

C22H26N2O3 — CID 118787227

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c1-26-21-11-5-3-8-18(21)19-9-6-12-24(19)22(25)16-23-13-14-27-20-10-4-2-7-17(20)15-23/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3
InChIKeyFRIOTQOSSAWCOR-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.25
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 118787227) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID118787227
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c1-26-21-11-5-3-8-18(21)19-9-6-12-24(19)22(25)16-23-13-14-27-20-10-4-2-7-17(20)15-23/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3
InChIKeyFRIOTQOSSAWCOR-UHFFFAOYSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 100842235
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
(2S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 126432863
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
5-(dimethylamino)-2-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 45245591
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 118787227) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccccc1C1CCCN1C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FRIOTQOSSAWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-21-11-5-3-8-18(21)19-9-6-12-24(19)22(25)16-23-13-14-27-20-10-4-2-7-17(20)15-23/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 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-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118787227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).