1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C27H23F3N4O3S — CID 6406458

About 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406458) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406458
• Molecular Formula: C27H23F3N4O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C27H23F3N4O3S/c1-3-4-14-38-26-31-24-23(32-33-26)19-10-5-6-11-20(19)34(16(2)35)25(37-24)22-13-12-21(36-22)17-8-7-9-18(15-17)27(28,29)30/h5-13,15,25H,3-4,14H2,1-2H3/t25-/m0/s1
• InChIKey: RMNJCUCZMKPSHM-VWLOTQADSA-N
• XLogP: 7.15
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406458) is 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is RMNJCUCZMKPSHM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-3-4-14-38-26-31-24-23(32-33-26)19-10-5-6-11-20(19)34(16(2)35)25(37-24)22-13-12-21(36-22)17-8-7-9-18(15-17)27(28,29)30/h5-13,15,25H,3-4,14H2,1-2H3/t25-/m0/s1.

What are the key properties of 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 540.57 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).