2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

C21H15ClF2N4O2S — CID 170274385

About 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170274385) has the molecular formula C21H15ClF2N4O2S and a molecular weight of 460.89 g/mol. Its IUPAC name is 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170274385
• Molecular Formula: C21H15ClF2N4O2S
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.06
• IUPAC Name: 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c(c3Cl)OCC3CNCCN3C4=O)c12
• InChI: InChI=1S/C21H15ClF2N4O2S/c22-17-16(10-1-2-13(23)19-15(10)12(6-25)20(26)31-19)14(24)5-11-18(17)30-8-9-7-27-3-4-28(9)21(11)29/h1-2,5,9,27H,3-4,7-8,26H2
• InChIKey: ZHZBVUJGDOCMRM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 91.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170274385) is 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c(c3Cl)OCC3CNCCN3C4=O)c12.

What is the InChIKey of 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZHZBVUJGDOCMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2S/c22-17-16(10-1-2-13(23)19-15(10)12(6-25)20(26)31-19)14(24)5-11-18(17)30-8-9-7-27-3-4-28(9)21(11)29/h1-2,5,9,27H,3-4,7-8,26H2.

What are the key properties of 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 460.89 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170274385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).