1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H28N4O3S — CID 92868698

IUPAC1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H28N4O3S/c1-15(2)14-33-25-26-23-22(27-28-25)20-8-6-7-9-21(20)29(17(5)30)24(32-23)18-10-12-19(13-11-18)31-16(3)4/h6-13,15-16,24H,14H2,1-5H3/t24-/m1/s1
InChIKeyUAVGBSDTRHUNEU-XMMPIXPASA-N
MW464.59 g/mol
LogP5.52
Rot. Bonds6

About 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868698) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868698
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H28N4O3S/c1-15(2)14-33-25-26-23-22(27-28-25)20-8-6-7-9-21(20)29(17(5)30)24(32-23)18-10-12-19(13-11-18)31-16(3)4/h6-13,15-16,24H,14H2,1-5H3/t24-/m1/s1
InChIKeyUAVGBSDTRHUNEU-XMMPIXPASA-N
XLogP5.52
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

N-[4-[(6S)-7-acetyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
CID 92868673
1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406529
1-[(6S)-6-(4-methoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868612
1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868652
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[6-(4-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322633
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[3-butylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322561

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868698) is 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is UAVGBSDTRHUNEU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15(2)14-33-25-26-23-22(27-28-25)20-8-6-7-9-21(20)29(17(5)30)24(32-23)18-10-12-19(13-11-18)31-16(3)4/h6-13,15-16,24H,14H2,1-5H3/t24-/m1/s1.
What are the key properties of 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).