4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C26H27N5O2S — CID 92868799

IUPAC4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C26H27N5O2S/c1-5-6-22(32)31-21-12-7-17(4)13-20(21)23-24(28-26(30-29-23)34-15-16(2)3)33-25(31)19-10-8-18(14-27)9-11-19/h7-13,16,25H,5-6,15H2,1-4H3/t25-/m1/s1
InChIKeyLOVBMVUIISGINK-RUZDIDTESA-N
MW473.60 g/mol
LogP5.69
Rot. Bonds6

About 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92868799) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
PubChem CID92868799
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C26H27N5O2S/c1-5-6-22(32)31-21-12-7-17(4)13-20(21)23-24(28-26(30-29-23)34-15-16(2)3)33-25(31)19-10-8-18(14-27)9-11-19/h7-13,16,25H,5-6,15H2,1-4H3/t25-/m1/s1
InChIKeyLOVBMVUIISGINK-RUZDIDTESA-N
XLogP5.69
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 46322921
4-[(6S)-7-butanoyl-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92869138
4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868576
1-[(6R)-6-(4-fluorophenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868793
4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868743
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322978
1-[(6S)-10-methyl-3-(3-methylbutylsulfanyl)-6-(3-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869166
4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92869071
4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322965
1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869227
1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869231
1-[(6R)-3-butylsulfanyl-6-(4-ethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868736

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The IUPAC name of 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92868799) is 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.
What is the SMILES notation for 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The canonical SMILES for 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
The InChIKey is LOVBMVUIISGINK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-5-6-22(32)31-21-12-7-17(4)13-20(21)23-24(28-26(30-29-23)34-15-16(2)3)33-25(31)19-10-8-18(14-27)9-11-19/h7-13,16,25H,5-6,15H2,1-4H3/t25-/m1/s1.
What are the key properties of 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?
4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 473.60 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-butanoyl-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92868799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).