N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide

C18H27N3O4 — CID 92551418

IUPACN-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C
InChIInChI=1S/C18H27N3O4/c1-13(19-17(22)12-24-4)18(23)21-9-14-7-5-6-8-16(14)25-11-15(21)10-20(2)3/h5-8,13,15H,9-12H2,1-4H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyGTLLJYZPOCKMOI-HIFRSBDPSA-N
MW349.43 g/mol
LogP0.49
Rot. Bonds6

About N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide

N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide (PubChem CID 92551418) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
PubChem CID92551418
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C
InChIInChI=1S/C18H27N3O4/c1-13(19-17(22)12-24-4)18(23)21-9-14-7-5-6-8-16(14)25-11-15(21)10-20(2)3/h5-8,13,15H,9-12H2,1-4H3,(H,19,22)/t13-,15+/m1/s1
InChIKeyGTLLJYZPOCKMOI-HIFRSBDPSA-N
XLogP0.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[1-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxyacetamide;hydrochloride
CID 171700221
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
(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
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
[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
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
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997
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-[2-[[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110235004
2-methoxy-N-(1-morpholin-4-yl-1-oxopropan-2-yl)acetamide
CID 112684465
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide (CID 92551418) is N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@H](C)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C.
What is the InChIKey of N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide?
The InChIKey is GTLLJYZPOCKMOI-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(19-17(22)12-24-4)18(23)21-9-14-7-5-6-8-16(14)25-11-15(21)10-20(2)3/h5-8,13,15H,9-12H2,1-4H3,(H,19,22)/t13-,15+/m1/s1.
What are the key properties of N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide?
N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide has a molecular weight of 349.43 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 92551418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).