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

C29H30ClNO7 — CID 69156057

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

[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate (PubChem CID 69156057) has the molecular formula C29H30ClNO7 and a molecular weight of 540.01 g/mol. Its IUPAC name is [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate
• PubChem CID: 69156057
• Molecular Formula: C29H30ClNO7
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.17
• IUPAC Name: [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate
• SMILES: CCc1c(OC)cccc1C1OC(OC(C)=O)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C29H30ClNO7/c1-6-21-22(8-7-9-25(21)35-4)27-23-14-19(30)11-13-24(23)31(28(33)29(38-27)37-17(2)32)16-18-10-12-20(34-3)15-26(18)36-5/h7-15,27,29H,6,16H2,1-5H3
• InChIKey: QBSVGJJWPCGLSE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate (CID 69156057) is [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate.

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

The canonical SMILES for [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate is CCc1c(OC)cccc1C1OC(OC(C)=O)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21.

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

The InChIKey is QBSVGJJWPCGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO7/c1-6-21-22(8-7-9-25(21)35-4)27-23-14-19(30)11-13-24(23)31(28(33)29(38-27)37-17(2)32)16-18-10-12-20(34-3)15-26(18)36-5/h7-15,27,29H,6,16H2,1-5H3.

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

[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate has a molecular weight of 540.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate is sourced from PubChem (CID 69156057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).