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

C34H35ClN2O9 — CID 68916832

IUPACmethyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(C[C@@H]2O[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3OC)C2=O)o1
InChIInChI=1S/C34H35ClN2O9/c1-40-22-11-9-20(28(16-22)42-3)19-37-26-13-10-21(35)15-25(26)32(24-7-6-8-27(41-2)33(24)44-5)46-29(34(37)39)17-30-36-18-23(45-30)12-14-31(38)43-4/h6-11,13,15-16,18,29,32H,12,14,17,19H2,1-5H3/t29-,32-/m0/s1
InChIKeyAPYIOBPYZKEHGI-NYDCQLBNSA-N
MW651.11 g/mol
LogP5.73
Rot. Bonds12

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

methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate (PubChem CID 68916832) has the molecular formula C34H35ClN2O9 and a molecular weight of 651.11 g/mol. Its IUPAC name is methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
PubChem CID68916832
Molecular FormulaC34H35ClN2O9
Molecular Weight651.11 g/mol
Exact Mass650.20
IUPAC Namemethyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(C[C@@H]2O[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3OC)C2=O)o1
InChIInChI=1S/C34H35ClN2O9/c1-40-22-11-9-20(28(16-22)42-3)19-37-26-13-10-21(35)15-25(26)32(24-7-6-8-27(41-2)33(24)44-5)46-29(34(37)39)17-30-36-18-23(45-30)12-14-31(38)43-4/h6-11,13,15-16,18,29,32H,12,14,17,19H2,1-5H3/t29-,32-/m0/s1
InChIKeyAPYIOBPYZKEHGI-NYDCQLBNSA-N
XLogP5.73
TPSA118.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
methyl 4-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]methyl]-1,3-oxazol-5-yl]butanoate
CID 68921515
ethyl 2-[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-oxazol-5-yl]acetate
CID 86623241
2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920556
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 6-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-5-oxohexanoate
CID 68921465
2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919582
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-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 68987076
[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate
CID 91175193
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920889
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920895

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate (CID 68916832) is methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate is COC(=O)CCc1cnc(C[C@@H]2O[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3OC)C2=O)o1.
What is the InChIKey of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate?
The InChIKey is APYIOBPYZKEHGI-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H35ClN2O9/c1-40-22-11-9-20(28(16-22)42-3)19-37-26-13-10-21(35)15-25(26)32(24-7-6-8-27(41-2)33(24)44-5)46-29(34(37)39)17-30-36-18-23(45-30)12-14-31(38)43-4/h6-11,13,15-16,18,29,32H,12,14,17,19H2,1-5H3/t29-,32-/m0/s1.
What are the key properties of methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate?
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate has a molecular weight of 651.11 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate is sourced from PubChem (CID 68916832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).