(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C42H44Cl4N2O7 — CID 67603146

About (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 67603146) has the molecular formula C42H44Cl4N2O7 and a molecular weight of 830.63 g/mol. Its IUPAC name is (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 67603146
• Molecular Formula: C42H44Cl4N2O7
• Molecular Weight: 830.63 g/mol
• Exact Mass: 828.19
• IUPAC Name: (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: CC(C)CN1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc21.CC(C)CN1C(=O)[C@H](CCO)O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C21H21Cl2NO4.C21H23Cl2NO3/c1-12(2)11-24-17-8-7-13(22)9-15(17)20(14-5-3-4-6-16(14)23)28-18(21(24)27)10-19(25)26;1-13(2)12-24-18-8-7-14(22)11-16(18)20(15-5-3-4-6-17(15)23)27-19(9-10-25)21(24)26/h3-9,12,18,20H,10-11H2,1-2H3,(H,25,26);3-8,11,13,19-20,25H,9-10,12H2,1-2H3/t18-,20-;19-,20-/m00/s1
• InChIKey: ZBBWBDKABHLDBA-HWWMEEBNSA-N
• XLogP: 9.80
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.63
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 67603146) is (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)CN1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc21.CC(C)CN1C(=O)[C@H](CCO)O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is ZBBWBDKABHLDBA-HWWMEEBNSA-N. The full InChI is InChI=1S/C21H21Cl2NO4.C21H23Cl2NO3/c1-12(2)11-24-17-8-7-13(22)9-15(17)20(14-5-3-4-6-16(14)23)28-18(21(24)27)10-19(25)26;1-13(2)12-24-18-8-7-14(22)11-16(18)20(15-5-3-4-6-17(15)23)27-19(9-10-25)21(24)26/h3-9,12,18,20H,10-11H2,1-2H3,(H,25,26);3-8,11,13,19-20,25H,9-10,12H2,1-2H3/t18-,20-;19-,20-/m00/s1.

What are the key properties of (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 830.63 g/mol, XLogP of 9.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 67603146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).