2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid

C31H37ClN2O8 — CID 10100124

About 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid

2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid (PubChem CID 10100124) has the molecular formula C31H37ClN2O8 and a molecular weight of 601.10 g/mol. Its IUPAC name is 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid
• PubChem CID: 10100124
• Molecular Formula: C31H37ClN2O8
• Molecular Weight: 601.10 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3C=CC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H37ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-10,12,15,19,25,28,35H,11,13-14,16-18H2,1-4H3,(H,37,38)/t19?,25-,28-/m1/s1
• InChIKey: IOJASMFYQYLEHS-OJAZBZTDSA-N
• XLogP: 4.42
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.10
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid?

The IUPAC name of 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid (CID 10100124) is 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid.

What is the SMILES notation for 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid?

The canonical SMILES for 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3C=CC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid?

The InChIKey is IOJASMFYQYLEHS-OJAZBZTDSA-N. The full InChI is InChI=1S/C31H37ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-10,12,15,19,25,28,35H,11,13-14,16-18H2,1-4H3,(H,37,38)/t19?,25-,28-/m1/s1.

What are the key properties of 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid?

2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid has a molecular weight of 601.10 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-3,4-dihydro-2H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 10100124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).