3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

C30H33N7OS — CID 23630998

IUPAC3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1
InChIInChI=1S/C30H33N7OS/c1-19-16-27(35-38-19)24-7-6-22-10-13-37(14-11-23(22)17-24)12-5-15-39-30-34-33-29(36(30)4)25-8-9-26-28(18-25)32-21(3)20(2)31-26/h6-9,16-18H,5,10-15H2,1-4H3
InChIKeyVSUKSHADZRDBII-UHFFFAOYSA-N
MW539.71 g/mol
LogP5.59
Rot. Bonds7

About 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (PubChem CID 23630998) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
PubChem CID23630998
Molecular FormulaC30H33N7OS
Molecular Weight539.71 g/mol
Exact Mass539.25
IUPAC Name3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1
InChIInChI=1S/C30H33N7OS/c1-19-16-27(35-38-19)24-7-6-22-10-13-37(14-11-23(22)17-24)12-5-15-39-30-34-33-29(36(30)4)25-8-9-26-28(18-25)32-21(3)20(2)31-26/h6-9,16-18H,5,10-15H2,1-4H3
InChIKeyVSUKSHADZRDBII-UHFFFAOYSA-N
XLogP5.59
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (CID 23630998) is 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc5nc(C)c(C)nc5c4)n2C)CC3)no1.
What is the InChIKey of 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The InChIKey is VSUKSHADZRDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-19-16-27(35-38-19)24-7-6-22-10-13-37(14-11-23(22)17-24)12-5-15-39-30-34-33-29(36(30)4)25-8-9-26-28(18-25)32-21(3)20(2)31-26/h6-9,16-18H,5,10-15H2,1-4H3.
What are the key properties of 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole has a molecular weight of 539.71 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 23630998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).