1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C26H29FN4O2S — CID 92869160

About 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 92869160) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 92869160
• Molecular Formula: C26H29FN4O2S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccccc1F
• InChI: InChI=1S/C26H29FN4O2S/c1-5-8-22(32)31-21-12-11-17(4)15-19(21)23-24(28-26(30-29-23)34-14-13-16(2)3)33-25(31)18-9-6-7-10-20(18)27/h6-7,9-12,15-16,25H,5,8,13-14H2,1-4H3/t25-/m0/s1
• InChIKey: IVFVDHGWKHIHBA-VWLOTQADSA-N
• XLogP: 6.35
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 92869160) is 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

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

The canonical SMILES for 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccccc1F.

What is the InChIKey of 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The InChIKey is IVFVDHGWKHIHBA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-5-8-22(32)31-21-12-11-17(4)15-19(21)23-24(28-26(30-29-23)34-14-13-16(2)3)33-25(31)18-9-6-7-10-20(18)27/h6-7,9-12,15-16,25H,5,8,13-14H2,1-4H3/t25-/m0/s1.

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

1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 480.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 92869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).