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

C26H35N3O3 — CID 124820382

IUPAC1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2CN(C)C)c1
InChIInChI=1S/C26H35N3O3/c1-27(2)17-23-19-32-25-12-5-4-9-21(25)16-28(23)18-22-10-7-13-29(22)26(30)15-20-8-6-11-24(14-20)31-3/h4-6,8-9,11-12,14,22-23H,7,10,13,15-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyXERQPDOGPPSIMQ-DHIUTWEWSA-N
MW437.58 g/mol
LogP3.05
Rot. Bonds7

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

1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 124820382) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID124820382
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2CN(C)C)c1
InChIInChI=1S/C26H35N3O3/c1-27(2)17-23-19-32-25-12-5-4-9-21(25)16-28(23)18-22-10-7-13-29(22)26(30)15-20-8-6-11-24(14-20)31-3/h4-6,8-9,11-12,14,22-23H,7,10,13,15-19H2,1-3H3/t22-,23-/m1/s1
InChIKeyXERQPDOGPPSIMQ-DHIUTWEWSA-N
XLogP3.05
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[2-[[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110235004
1-[(2S)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124819096
1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 92585918
[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92597376
1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94813603
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-2-yl]acetic acid
CID 61009136
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66051422
2-(3-methoxyphenyl)-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125009146
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 124820382) is 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2CN(C)C)c1.
What is the InChIKey of 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is XERQPDOGPPSIMQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-27(2)17-23-19-32-25-12-5-4-9-21(25)16-28(23)18-22-10-7-13-29(22)26(30)15-20-8-6-11-24(14-20)31-3/h4-6,8-9,11-12,14,22-23H,7,10,13,15-19H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 437.58 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 124820382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).