(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

C25H31N3O3 — CID 95854601

IUPAC(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
SMILESC/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C
InChIInChI=1S/C25H31N3O3/c1-4-10-24(29)26-22(15-19-11-6-5-7-12-19)25(30)28-16-20-13-8-9-14-23(20)31-18-21(28)17-27(2)3/h4-14,21-22H,15-18H2,1-3H3,(H,26,29)/b10-4+/t21-,22-/m1/s1
InChIKeyKJUIWUVGRYUJJQ-QEFCJMDMSA-N
MW421.54 g/mol
LogP2.64
Rot. Bonds7

About (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

(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 (PubChem CID 95854601) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95854601
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(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
SMILESC/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C
InChIInChI=1S/C25H31N3O3/c1-4-10-24(29)26-22(15-19-11-6-5-7-12-19)25(30)28-16-20-13-8-9-14-23(20)31-18-21(28)17-27(2)3/h4-14,21-22H,15-18H2,1-3H3,(H,26,29)/b10-4+/t21-,22-/m1/s1
InChIKeyKJUIWUVGRYUJJQ-QEFCJMDMSA-N
XLogP2.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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-methylcyclopropane-1-carboxamide
CID 110234957
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-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2-methoxyacetamide
CID 92551418
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 118742107
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
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-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
N-[(2R)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192815
N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192819

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C.
What is the InChIKey of (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?
The InChIKey is KJUIWUVGRYUJJQ-QEFCJMDMSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-10-24(29)26-22(15-19-11-6-5-7-12-19)25(30)28-16-20-13-8-9-14-23(20)31-18-21(28)17-27(2)3/h4-14,21-22H,15-18H2,1-3H3,(H,26,29)/b10-4+/t21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).