[3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid

C32H33ClF3N3O5 — CID 67224679

About [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid

[3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid (PubChem CID 67224679) has the molecular formula C32H33ClF3N3O5 and a molecular weight of 632.08 g/mol. Its IUPAC name is [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
• PubChem CID: 67224679
• Molecular Formula: C32H33ClF3N3O5
• Molecular Weight: 632.08 g/mol
• Exact Mass: 631.21
• IUPAC Name: [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
• SMILES: CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2C(F)(F)F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H33ClF3N3O5/c1-31(2,3)18-39-25-12-11-22(33)14-23(25)28(20-9-6-7-19(13-20)16-38-30(42)43)44-26(29(39)41)15-27(40)37-17-21-8-4-5-10-24(21)32(34,35)36/h4-14,26,28,38H,15-18H2,1-3H3,(H,37,40)(H,42,43)
• InChIKey: QZZWKAKGBJGDGZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.08
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid (CID 67224679) is [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid is CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2C(F)(F)F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21.

What is the InChIKey of [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?

The InChIKey is QZZWKAKGBJGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N3O5/c1-31(2,3)18-39-25-12-11-22(33)14-23(25)28(20-9-6-7-19(13-20)16-38-30(42)43)44-26(29(39)41)15-27(40)37-17-21-8-4-5-10-24(21)32(34,35)36/h4-14,26,28,38H,15-18H2,1-3H3,(H,37,40)(H,42,43).

What are the key properties of [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?

[3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid has a molecular weight of 632.08 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 67224679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).