(4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone

C21H20N4O3S — CID 7027462

About (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone

(4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone (PubChem CID 7027462) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
• PubChem CID: 7027462
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
• SMILES: CCCSc1nnc2c(n1)O[C@@H](C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3/t20-/m0/s1
• InChIKey: DHNRRYABRJSZFA-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?

The IUPAC name of (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone (CID 7027462) is (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone.

What is the SMILES notation for (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?

The canonical SMILES for (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone is CCCSc1nnc2c(n1)O[C@@H](C(=O)c1ccc(OC)cc1)Nc1ccccc1-2.

What is the InChIKey of (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?

The InChIKey is DHNRRYABRJSZFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3/t20-/m0/s1.

What are the key properties of (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone?

(4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone is sourced from PubChem (CID 7027462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).