4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C22H18FN5O2S — CID 92869071

About 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92869071) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• PubChem CID: 92869071
• Molecular Formula: C22H18FN5O2S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.12
• IUPAC Name: 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• SMILES: CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(F)cc1-2
• InChI: InChI=1S/C22H18FN5O2S/c1-3-18(29)28-17-10-9-15(23)11-16(17)19-20(25-22(27-26-19)31-4-2)30-21(28)14-7-5-13(12-24)6-8-14/h5-11,21H,3-4H2,1-2H3/t21-/m0/s1
• InChIKey: ROAUXZNUUZWSHY-NRFANRHFSA-N
• XLogP: 4.50
• TPSA: 92.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The IUPAC name of 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92869071) is 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

What is the SMILES notation for 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The canonical SMILES for 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(F)cc1-2.

What is the InChIKey of 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The InChIKey is ROAUXZNUUZWSHY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c1-3-18(29)28-17-10-9-15(23)11-16(17)19-20(25-22(27-26-19)31-4-2)30-21(28)14-7-5-13(12-24)6-8-14/h5-11,21H,3-4H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 435.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92869071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).