ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate

C24H27Cl2NO3 — CID 54582322

IUPACethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
SMILESCCOC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H27Cl2NO3/c1-4-30-23(28)14-27-13-21(18-7-5-6-8-22(18)26)19-12-16(25)9-10-17(19)20(24(27)29)11-15(2)3/h5-10,12,15,20-21H,4,11,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyTUGVWLAGOWTNBY-NHCUHLMSSA-N
MW448.39 g/mol
LogP5.66
Rot. Bonds6

About ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate

ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate (PubChem CID 54582322) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
PubChem CID54582322
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
SMILESCCOC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H27Cl2NO3/c1-4-30-23(28)14-27-13-21(18-7-5-6-8-22(18)26)19-12-16(25)9-10-17(19)20(24(27)29)11-15(2)3/h5-10,12,15,20-21H,4,11,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyTUGVWLAGOWTNBY-NHCUHLMSSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate
CID 59025486
7-chloro-5-(2-methoxyphenyl)-1-(2-methylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)-4,5-dihydro-1H-3-benzazepin-2-one
CID 59025513
2-[(1R,5S)-5-(2-chlorophenyl)-7-fluoro-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetic acid
CID 54584271
2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 59025524
ethyl 4-(2-chlorophenyl)-6-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3986229
1-acetylpiperidine-4-carboxylic acid;7-chloro-5-[(2Z,4E)-5-ethoxy-6-hydroxyhexa-2,4-dienyl]-3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-3-benzazepin-2-one;ethane
CID 143088154
ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5025158
ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 101151776
ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
propan-2-yl 4-(3-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854773
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate (CID 54582322) is ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate is CCOC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](CC(C)C)C1=O.
What is the InChIKey of ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
The InChIKey is TUGVWLAGOWTNBY-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-4-30-23(28)14-27-13-21(18-7-5-6-8-22(18)26)19-12-16(25)9-10-17(19)20(24(27)29)11-15(2)3/h5-10,12,15,20-21H,4,11,13-14H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate?
ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate has a molecular weight of 448.39 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetate is sourced from PubChem (CID 54582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).