2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile

C24H27ClN2O4 — CID 57283688

IUPAC2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
SMILESCOc1cccc([C@H]2O[C@H](CC#N)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H27ClN2O4/c1-24(2,3)14-27-18-10-9-15(25)13-17(18)21(31-20(11-12-26)23(27)28)16-7-6-8-19(29-4)22(16)30-5/h6-10,13,20-21H,11,14H2,1-5H3/t20-,21-/m1/s1
InChIKeyBGGGPLTUEZMFSA-NHCUHLMSSA-N
MW442.94 g/mol
LogP5.14
Rot. Bonds5

About 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile (PubChem CID 57283688) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
PubChem CID57283688
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
SMILESCOc1cccc([C@H]2O[C@H](CC#N)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H27ClN2O4/c1-24(2,3)14-27-18-10-9-15(25)13-17(18)21(31-20(11-12-26)23(27)28)16-7-6-8-19(29-4)22(16)30-5/h6-10,13,20-21H,11,14H2,1-5H3/t20-,21-/m1/s1
InChIKeyBGGGPLTUEZMFSA-NHCUHLMSSA-N
XLogP5.14
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid
CID 139716136
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
CID 70033771
3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 59805544
3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 59805576
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium
CID 71197476
[3-[(3R,5S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-cyanoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
CID 69245578
N-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-cyanoethyl]acetamide
CID 69144353
2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 59805581
2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59805537
2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59805574

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile (CID 57283688) is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile is COc1cccc([C@H]2O[C@H](CC#N)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile?
The InChIKey is BGGGPLTUEZMFSA-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-24(2,3)14-27-18-10-9-15(25)13-17(18)21(31-20(11-12-26)23(27)28)16-7-6-8-19(29-4)22(16)30-5/h6-10,13,20-21H,11,14H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile?
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile has a molecular weight of 442.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile is sourced from PubChem (CID 57283688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).