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

C30H29ClN4O4S — CID 6412124

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

1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6412124) has the molecular formula C30H29ClN4O4S and a molecular weight of 577.11 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6412124
• Molecular Formula: C30H29ClN4O4S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.16
• IUPAC Name: 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OC)c1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C30H29ClN4O4S/c1-4-5-15-40-30-32-28-26(33-34-30)22-13-9-10-14-24(22)35(19(2)36)29(39-28)21-16-23(31)27(25(17-21)37-3)38-18-20-11-7-6-8-12-20/h6-14,16-17,29H,4-5,15,18H2,1-3H3
• InChIKey: XRSLCBMDDWKRBS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6412124) is 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OC)c1)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is XRSLCBMDDWKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4S/c1-4-5-15-40-30-32-28-26(33-34-30)22-13-9-10-14-24(22)35(19(2)36)29(39-28)21-16-23(31)27(25(17-21)37-3)38-18-20-11-7-6-8-12-20/h6-14,16-17,29H,4-5,15,18H2,1-3H3.

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

1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 577.11 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butylsulfanyl-6-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).