[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium

C30H39ClN2O8P+ — CID 71197476

About [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium

[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 71197476) has the molecular formula C30H39ClN2O8P+ and a molecular weight of 622.08 g/mol. Its IUPAC name is [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 71197476
• Molecular Formula: C30H39ClN2O8P+
• Molecular Weight: 622.08 g/mol
• Exact Mass: 621.21
• IUPAC Name: [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CO[P+](=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H38ClN2O8P/c1-30(2,3)18-33-23-10-9-20(31)15-22(23)27(21-7-6-8-24(38-4)28(21)39-5)41-25(29(33)35)16-26(34)32-13-11-19(12-14-32)17-40-42(36)37/h6-10,15,19,25,27H,11-14,16-18H2,1-5H3/p+1/t25-,27-/m1/s1
• InChIKey: ZXAOYHBPBWXFRI-XNMGPUDCSA-O
• XLogP: 5.52
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium (CID 71197476) is [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CO[P+](=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is ZXAOYHBPBWXFRI-XNMGPUDCSA-O. The full InChI is InChI=1S/C30H38ClN2O8P/c1-30(2,3)18-33-23-10-9-20(31)15-22(23)27(21-7-6-8-24(38-4)28(21)39-5)41-25(29(33)35)16-26(34)32-13-11-19(12-14-32)17-40-42(36)37/h6-10,15,19,25,27H,11-14,16-18H2,1-5H3/p+1/t25-,27-/m1/s1.

What are the key properties of [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium?

[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 622.08 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 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-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 71197476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).