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

IUPACtert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(c1cccs1)OCC(=O)N2
InChIInChI=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)
InChIKeyXYONLZNQJXDGIM-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.24
Rot. Bonds2

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 Nametert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
PubChem CID11363341
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Nametert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(c1cccs1)OCC(=O)N2
InChIInChI=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)
InChIKeyXYONLZNQJXDGIM-UHFFFAOYSA-N
XLogP5.24
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).