1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

C30H35ClN2O8 — CID 10460991

About 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 10460991) has the molecular formula C30H35ClN2O8 and a molecular weight of 587.07 g/mol. Its IUPAC name is 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• PubChem CID: 10460991
• Molecular Formula: C30H35ClN2O8
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.21
• IUPAC Name: 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CC=C(C(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H35ClN2O8/c1-30(2,17-34)16-33-22-9-8-19(31)14-21(22)26(20-6-5-7-23(39-3)27(20)40-4)41-24(28(33)36)15-25(35)32-12-10-18(11-13-32)29(37)38/h5-10,14,24,26,34H,11-13,15-17H2,1-4H3,(H,37,38)/t24-,26-/m1/s1
• InChIKey: XXVXHAQKYSQOFN-AOYPEHQESA-N
• XLogP: 3.83
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 10460991) is 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3CC=C(C(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The InChIKey is XXVXHAQKYSQOFN-AOYPEHQESA-N. The full InChI is InChI=1S/C30H35ClN2O8/c1-30(2,17-34)16-33-22-9-8-19(31)14-21(22)26(20-6-5-7-23(39-3)27(20)40-4)41-24(28(33)36)15-25(35)32-12-10-18(11-13-32)29(37)38/h5-10,14,24,26,34H,11-13,15-17H2,1-4H3,(H,37,38)/t24-,26-/m1/s1.

What are the key properties of 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 587.07 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 10460991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).