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

C36H41ClN2O10 — CID 68921465

About 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

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 (PubChem CID 68921465) has the molecular formula C36H41ClN2O10 and a molecular weight of 697.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68921465
• Molecular Formula: C36H41ClN2O10
• Molecular Weight: 697.18 g/mol
• Exact Mass: 696.24
• IUPAC Name: 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
• SMILES: CCOC(=O)CCCC(=O)CNC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O
• InChI: InChI=1S/C36H41ClN2O10/c1-6-48-33(42)12-7-9-24(40)20-38-32(41)19-31-36(43)39(21-22-13-15-25(44-2)18-30(22)46-4)28-16-14-23(37)17-27(28)34(49-31)26-10-8-11-29(45-3)35(26)47-5/h8,10-11,13-18,31,34H,6-7,9,12,19-21H2,1-5H3,(H,38,41)
• InChIKey: RHPAPTJWJBNUML-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.18
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)CCCC(=O)CNC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O.

What is the InChIKey of 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?

The InChIKey is RHPAPTJWJBNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O10/c1-6-48-33(42)12-7-9-24(40)20-38-32(41)19-31-36(43)39(21-22-13-15-25(44-2)18-30(22)46-4)28-16-14-23(37)17-27(28)34(49-31)26-10-8-11-29(45-3)35(26)47-5/h8,10-11,13-18,31,34H,6-7,9,12,19-21H2,1-5H3,(H,38,41).

What are the key properties of 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?

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 has a molecular weight of 697.18 g/mol, XLogP of 5.20, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68921465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).