[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid

C35H38ClN2O6P — CID 139716136

About [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid

[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid (PubChem CID 139716136) has the molecular formula C35H38ClN2O6P and a molecular weight of 649.12 g/mol. Its IUPAC name is [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid.

Molecular Properties

• Compound Name: [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid
• PubChem CID: 139716136
• Molecular Formula: C35H38ClN2O6P
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.22
• IUPAC Name: [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid
• SMILES: COc1cccc([C@H]2O[C@H](CP(=O)(O)N(c3ccccc3)c3ccccc3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C35H38ClN2O6P/c1-35(2,3)23-37-29-20-19-24(36)21-28(29)32(27-17-12-18-30(42-4)33(27)43-5)44-31(34(37)39)22-45(40,41)38(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-21,31-32H,22-23H2,1-5H3,(H,40,41)/t31-,32-/m1/s1
• InChIKey: LKWISHBAAHQQER-ROJLCIKYSA-N
• XLogP: 8.25
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid?

The IUPAC name of [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid (CID 139716136) is [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid.

What is the SMILES notation for [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid?

The canonical SMILES for [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid is COc1cccc([C@H]2O[C@H](CP(=O)(O)N(c3ccccc3)c3ccccc3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid?

The InChIKey is LKWISHBAAHQQER-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H38ClN2O6P/c1-35(2,3)23-37-29-20-19-24(36)21-28(29)32(27-17-12-18-30(42-4)33(27)43-5)44-31(34(37)39)22-45(40,41)38(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-21,31-32H,22-23H2,1-5H3,(H,40,41)/t31-,32-/m1/s1.

What are the key properties of [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid?

[(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid has a molecular weight of 649.12 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl-N,N-diphenylphosphonamidic acid is sourced from PubChem (CID 139716136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).