ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

C22H24ClNO5 — CID 90844102

IUPACethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(CC)c2OC)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C22H24ClNO5/c1-4-13-7-6-8-15(20(13)27-3)21-16-11-14(23)9-10-17(16)24-22(26)18(29-21)12-19(25)28-5-2/h6-11,18,21H,4-5,12H2,1-3H3,(H,24,26)/t18-,21-/m0/s1
InChIKeyMHSPZKZRKRPNPU-RXVVDRJESA-N
MW417.89 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (PubChem CID 90844102) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
PubChem CID90844102
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Nameethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(CC)c2OC)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C22H24ClNO5/c1-4-13-7-6-8-15(20(13)27-3)21-16-11-14(23)9-10-17(16)24-22(26)18(29-21)12-19(25)28-5-2/h6-11,18,21H,4-5,12H2,1-3H3,(H,24,26)/t18-,21-/m0/s1
InChIKeyMHSPZKZRKRPNPU-RXVVDRJESA-N
XLogP4.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68917316
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181
ethyl 2-[9-(3-acetyloxypropoxy)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68920363
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
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
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68916406
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
CID 87623031
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (CID 90844102) is ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](c2cccc(CC)c2OC)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is MHSPZKZRKRPNPU-RXVVDRJESA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-13-7-6-8-15(20(13)27-3)21-16-11-14(23)9-10-17(16)24-22(26)18(29-21)12-19(25)28-5-2/h6-11,18,21H,4-5,12H2,1-3H3,(H,24,26)/t18-,21-/m0/s1.
What are the key properties of ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 417.89 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 90844102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).