4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C28H31N5O2S — CID 92869138

About 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92869138) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• PubChem CID: 92869138
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• SMILES: CCCC(=O)N1c2ccc(CC)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C28H31N5O2S/c1-5-7-24(34)33-23-13-10-19(6-2)16-22(23)25-26(30-28(32-31-25)36-15-14-18(3)4)35-27(33)21-11-8-20(17-29)9-12-21/h8-13,16,18,27H,5-7,14-15H2,1-4H3/t27-/m0/s1
• InChIKey: LAFNSBUUQRPWJC-MHZLTWQESA-N
• XLogP: 6.34
• TPSA: 92.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92869138) is 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCCC(=O)N1c2ccc(CC)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1.

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

The InChIKey is LAFNSBUUQRPWJC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-5-7-24(34)33-23-13-10-19(6-2)16-22(23)25-26(30-28(32-31-25)36-15-14-18(3)4)35-27(33)21-11-8-20(17-29)9-12-21/h8-13,16,18,27H,5-7,14-15H2,1-4H3/t27-/m0/s1.

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

4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 501.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).