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

C30H29ClN2O7 — CID 70993458

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

ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 70993458) has the molecular formula C30H29ClN2O7 and a molecular weight of 565.02 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
• PubChem CID: 70993458
• Molecular Formula: C30H29ClN2O7
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.17
• IUPAC Name: ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C#N)ccc2N(Cc2ccc(OC)cc2OC)C1=O
• InChI: InChI=1S/C30H29ClN2O7/c1-5-39-27(34)15-26-30(35)33(17-19-10-11-20(36-2)14-25(19)38-4)23-12-9-18(16-32)13-22(23)29(40-26)21-7-6-8-24(37-3)28(21)31/h6-14,26,29H,5,15,17H2,1-4H3/t26-,29-/m1/s1
• InChIKey: QEISBHUFXVINTI-GGXMVOPNSA-N
• XLogP: 5.21
• TPSA: 107.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 70993458) is ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C#N)ccc2N(Cc2ccc(OC)cc2OC)C1=O.

What is the InChIKey of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The InChIKey is QEISBHUFXVINTI-GGXMVOPNSA-N. The full InChI is InChI=1S/C30H29ClN2O7/c1-5-39-27(34)15-26-30(35)33(17-19-10-11-20(36-2)14-25(19)38-4)23-12-9-18(16-32)13-22(23)29(40-26)21-7-6-8-24(37-3)28(21)31/h6-14,26,29H,5,15,17H2,1-4H3/t26-,29-/m1/s1.

What are the key properties of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 565.02 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 70993458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).