1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C23H25N5O2S — CID 6402284

About 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 6402284) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 6402284
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C23H25N5O2S/c1-5-8-19(29)28-18-10-7-6-9-17(18)20-21(24-23(31-4)26-25-20)30-22(28)15-11-13-16(14-12-15)27(2)3/h6-7,9-14,22H,5,8H2,1-4H3/t22-/m0/s1
• InChIKey: DAVYRIRXDQBWOI-QFIPXVFZSA-N
• XLogP: 4.55
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 6402284) is 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-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-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The canonical SMILES for 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The InChIKey is DAVYRIRXDQBWOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-5-8-19(29)28-18-10-7-6-9-17(18)20-21(24-23(31-4)26-25-20)30-22(28)15-11-13-16(14-12-15)27(2)3/h6-7,9-14,22H,5,8H2,1-4H3/t22-/m0/s1.

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

1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 435.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 6402284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).