benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate

C26H23NO3 — CID 160766819

IUPACbenzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate
SMILESCc1ccc(C2=NC(CC(=O)OCc3ccccc3)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C26H23NO3/c1-18-11-13-20(14-12-18)26-22-10-6-5-9-21(22)15-24(28)23(27-26)16-25(29)30-17-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3
InChIKeyRYUCAWWRZMKMMV-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.46
Rot. Bonds5

About benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate

benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate (PubChem CID 160766819) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate
PubChem CID160766819
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Namebenzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate
SMILESCc1ccc(C2=NC(CC(=O)OCc3ccccc3)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C26H23NO3/c1-18-11-13-20(14-12-18)26-22-10-6-5-9-21(22)15-24(28)23(27-26)16-25(29)30-17-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3
InChIKeyRYUCAWWRZMKMMV-UHFFFAOYSA-N
XLogP4.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
CID 10935702
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]acetate
CID 154722542
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate (CID 160766819) is benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate is Cc1ccc(C2=NC(CC(=O)OCc3ccccc3)C(=O)Cc3ccccc32)cc1.
What is the InChIKey of benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate?
The InChIKey is RYUCAWWRZMKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18-11-13-20(14-12-18)26-22-10-6-5-9-21(22)15-24(28)23(27-26)16-25(29)30-17-19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3.
What are the key properties of benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate?
benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate has a molecular weight of 397.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]acetate is sourced from PubChem (CID 160766819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).