3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid

C31H32ClFN2O6 — CID 59060612

About 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid

3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid (PubChem CID 59060612) has the molecular formula C31H32ClFN2O6 and a molecular weight of 583.06 g/mol. Its IUPAC name is 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid
• PubChem CID: 59060612
• Molecular Formula: C31H32ClFN2O6
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.19
• IUPAC Name: 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid
• SMILES: Cc1cccc([C@H]2O[C@H](CC(=O)Nc3cc(C(=O)O)ccc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
• InChI: InChI=1S/C31H32ClFN2O6/c1-17-6-5-7-21(18(17)2)28-22-13-20(32)9-11-25(22)35(15-31(3,4)16-36)29(38)26(41-28)14-27(37)34-24-12-19(30(39)40)8-10-23(24)33/h5-13,26,28,36H,14-16H2,1-4H3,(H,34,37)(H,39,40)/t26-,28-/m1/s1
• InChIKey: HAXWYAKHQNZABI-IXCJQBJRSA-N
• XLogP: 5.66
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid?

The IUPAC name of 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid (CID 59060612) is 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid?

The canonical SMILES for 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid is Cc1cccc([C@H]2O[C@H](CC(=O)Nc3cc(C(=O)O)ccc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.

What is the InChIKey of 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid?

The InChIKey is HAXWYAKHQNZABI-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H32ClFN2O6/c1-17-6-5-7-21(18(17)2)28-22-13-20(32)9-11-25(22)35(15-31(3,4)16-36)29(38)26(41-28)14-27(37)34-24-12-19(30(39)40)8-10-23(24)33/h5-13,26,28,36H,14-16H2,1-4H3,(H,34,37)(H,39,40)/t26-,28-/m1/s1.

What are the key properties of 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid?

3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid has a molecular weight of 583.06 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 59060612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).