1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one

C23H37N3O2 — CID 92585918

IUPAC1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@H]1CN1Cc2ccccc2OC[C@@H]1CN(C)C
InChIInChI=1S/C23H37N3O2/c1-5-18(6-2)23(27)26-13-9-11-20(26)16-25-14-19-10-7-8-12-22(19)28-17-21(25)15-24(3)4/h7-8,10,12,18,20-21H,5-6,9,11,13-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyZFACJXXJYFWJHY-SFTDATJTSA-N
MW387.57 g/mol
LogP3.24
Rot. Bonds7

About 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one

1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one (PubChem CID 92585918) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
PubChem CID92585918
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@H]1CN1Cc2ccccc2OC[C@@H]1CN(C)C
InChIInChI=1S/C23H37N3O2/c1-5-18(6-2)23(27)26-13-9-11-20(26)16-25-14-19-10-7-8-12-22(19)28-17-21(25)15-24(3)4/h7-8,10,12,18,20-21H,5-6,9,11,13-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyZFACJXXJYFWJHY-SFTDATJTSA-N
XLogP3.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one 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
[(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-[(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
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
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 118742107
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 62889117
N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
CID 92551418
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
(E)-N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]but-2-enamide
CID 95854601
N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methylcyclopropane-1-carboxamide
CID 110234957

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 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) is 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC[C@H]1CN1Cc2ccccc2OC[C@@H]1CN(C)C.
What is the InChIKey of 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is ZFACJXXJYFWJHY-SFTDATJTSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-18(6-2)23(27)26-13-9-11-20(26)16-25-14-19-10-7-8-12-22(19)28-17-21(25)15-24(3)4/h7-8,10,12,18,20-21H,5-6,9,11,13-17H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one?
1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 387.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 92585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).