2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C32H33ClFN5O3 — CID 67224780

About 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 67224780) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 67224780
• Molecular Formula: C32H33ClFN5O3
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.23
• IUPAC Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(Cn3cnnc3)c2)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H33ClFN5O3/c1-32(2,3)18-39-27-12-11-24(33)14-25(27)30(22-9-6-7-21(13-22)17-38-19-36-37-20-38)42-28(31(39)41)15-29(40)35-16-23-8-4-5-10-26(23)34/h4-14,19-20,28,30H,15-18H2,1-3H3,(H,35,40)
• InChIKey: HVGZYKOWOWTMBN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 67224780) is 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is CC(C)(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(Cn3cnnc3)c2)c2cc(Cl)ccc21.

What is the InChIKey of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The InChIKey is HVGZYKOWOWTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c1-32(2,3)18-39-27-12-11-24(33)14-25(27)30(22-9-6-7-21(13-22)17-38-19-36-37-20-38)42-28(31(39)41)15-29(40)35-16-23-8-4-5-10-26(23)34/h4-14,19-20,28,30H,15-18H2,1-3H3,(H,35,40).

What are the key properties of 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 590.10 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[3-(1,2,4-triazol-4-ylmethyl)phenyl]-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 67224780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).