ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate

C37H46ClN3O10 — CID 69247742

IUPACethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)CCCn1cc(C(=O)OCC)c(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)n1
InChIInChI=1S/C37H46ClN3O10/c1-8-48-32(43)14-11-17-40-20-27(36(45)49-9-2)28(39-40)19-31-35(44)41(21-37(4,5)22-50-23(3)42)29-16-15-24(38)18-26(29)33(51-31)25-12-10-13-30(46-6)34(25)47-7/h10,12-13,15-16,18,20,31,33H,8-9,11,14,17,19,21-22H2,1-7H3/t31-,33-/m1/s1
InChIKeyKOWRRVOZRDMILU-ZQWAWDFXSA-N
MW728.24 g/mol
LogP5.73
Rot. Bonds16

About ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate

ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate (PubChem CID 69247742) has the molecular formula C37H46ClN3O10 and a molecular weight of 728.24 g/mol. Its IUPAC name is ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate
PubChem CID69247742
Molecular FormulaC37H46ClN3O10
Molecular Weight728.24 g/mol
Exact Mass727.29
IUPAC Nameethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)CCCn1cc(C(=O)OCC)c(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)n1
InChIInChI=1S/C37H46ClN3O10/c1-8-48-32(43)14-11-17-40-20-27(36(45)49-9-2)28(39-40)19-31-35(44)41(21-37(4,5)22-50-23(3)42)29-16-15-24(38)18-26(29)33(51-31)25-12-10-13-30(46-6)34(25)47-7/h10,12-13,15-16,18,20,31,33H,8-9,11,14,17,19,21-22H2,1-7H3/t31-,33-/m1/s1
InChIKeyKOWRRVOZRDMILU-ZQWAWDFXSA-N
XLogP5.73
TPSA144.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.24
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate (CID 69247742) is ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate is CCOC(=O)CCCn1cc(C(=O)OCC)c(C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)n1.
What is the InChIKey of ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate?
The InChIKey is KOWRRVOZRDMILU-ZQWAWDFXSA-N. The full InChI is InChI=1S/C37H46ClN3O10/c1-8-48-32(43)14-11-17-40-20-27(36(45)49-9-2)28(39-40)19-31-35(44)41(21-37(4,5)22-50-23(3)42)29-16-15-24(38)18-26(29)33(51-31)25-12-10-13-30(46-6)34(25)47-7/h10,12-13,15-16,18,20,31,33H,8-9,11,14,17,19,21-22H2,1-7H3/t31-,33-/m1/s1.
What are the key properties of ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate?
ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate has a molecular weight of 728.24 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1-(4-ethoxy-4-oxobutyl)pyrazole-4-carboxylate is sourced from PubChem (CID 69247742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).