2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid

C33H39ClN2O9 — CID 10439161

About 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid

2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid (PubChem CID 10439161) has the molecular formula C33H39ClN2O9 and a molecular weight of 643.13 g/mol. Its IUPAC name is 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid
• PubChem CID: 10439161
• Molecular Formula: C33H39ClN2O9
• Molecular Weight: 643.13 g/mol
• Exact Mass: 642.23
• IUPAC Name: 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C33H39ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-11,13,16,21,27,30H,12,14-15,17-19H2,1-5H3,(H,39,40)/t21?,27-,30-/m1/s1
• InChIKey: FIEDFJRCCJIPPJ-XHFSQEALSA-N
• XLogP: 4.99
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid (CID 10439161) is 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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)COC(C)=O)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is FIEDFJRCCJIPPJ-XHFSQEALSA-N. The full InChI is InChI=1S/C33H39ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-11,13,16,21,27,30H,12,14-15,17-19H2,1-5H3,(H,39,40)/t21?,27-,30-/m1/s1.

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

2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid has a molecular weight of 643.13 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 10439161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).