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

C30H32N4O3S — CID 6406459

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

1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406459) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406459
• Molecular Formula: C30H32N4O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCCCC)nnc2-c2ccccc2N1C(C)=O
• InChI: InChI=1S/C30H32N4O3S/c1-4-6-18-36-25-17-16-21-12-8-9-13-22(21)26(25)29-34(20(3)35)24-15-11-10-14-23(24)27-28(37-29)31-30(33-32-27)38-19-7-5-2/h8-17,29H,4-7,18-19H2,1-3H3/t29-/m0/s1
• InChIKey: BYLVCKMQVKGXAU-LJAQVGFWSA-N
• XLogP: 7.21
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	7.21
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)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406459) is 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCCCC)nnc2-c2ccccc2N1C(C)=O.

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

The InChIKey is BYLVCKMQVKGXAU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-4-6-18-36-25-17-16-21-12-8-9-13-22(21)26(25)29-34(20(3)35)24-15-11-10-14-23(24)27-28(37-29)31-30(33-32-27)38-19-7-5-2/h8-17,29H,4-7,18-19H2,1-3H3/t29-/m0/s1.

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

1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 528.68 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).