tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

C24H22FN3O4S — CID 11363341

About tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (PubChem CID 11363341) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
• PubChem CID: 11363341
• Molecular Formula: C24H22FN3O4S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(c1cccs1)OCC(=O)N2
• InChI: InChI=1S/C24H22FN3O4S/c1-23(2,3)32-22(30)28-15(12-26)7-8-18(28)14-10-16-21(17(25)11-14)27-20(29)13-31-24(16,4)19-6-5-9-33-19/h5-11H,13H2,1-4H3,(H,27,29)
• InChIKey: XYONLZNQJXDGIM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (CID 11363341) is tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(c1cccs1)OCC(=O)N2.

What is the InChIKey of tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?

The InChIKey is XYONLZNQJXDGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-23(2,3)32-22(30)28-15(12-26)7-8-18(28)14-10-16-21(17(25)11-14)27-20(29)13-31-24(16,4)19-6-5-9-33-19/h5-11H,13H2,1-4H3,(H,27,29).

What are the key properties of tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?

tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 11363341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).