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

C27H32N4O2S — CID 92869166

IUPAC1-[(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
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1cccc(C)c1
InChIInChI=1S/C27H32N4O2S/c1-6-8-23(32)31-22-12-11-19(5)16-21(22)24-25(28-27(30-29-24)34-14-13-17(2)3)33-26(31)20-10-7-9-18(4)15-20/h7,9-12,15-17,26H,6,8,13-14H2,1-5H3/t26-/m0/s1
InChIKeyFJEJIUSJTONZFT-SANMLTNESA-N
MW476.65 g/mol
LogP6.52
Rot. Bonds7

About 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

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 (PubChem CID 92869166) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID92869166
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-[(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
SMILESCCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1cccc(C)c1
InChIInChI=1S/C27H32N4O2S/c1-6-8-23(32)31-22-12-11-19(5)16-21(22)24-25(28-27(30-29-24)34-14-13-17(2)3)33-26(31)20-10-7-9-18(4)15-20/h7,9-12,15-17,26H,6,8,13-14H2,1-5H3/t26-/m0/s1
InChIKeyFJEJIUSJTONZFT-SANMLTNESA-N
XLogP6.52
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[(6S)-6-(2-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869160
1-[(6R)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869196
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
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
1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322947
1-[6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322944
1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869202
1-[(6R)-6-(3-chlorophenyl)-10-ethyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92715672
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
1-[10-chloro-6-(2,4-dimethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 46322979
1-[(6S)-3-butylsulfanyl-10-chloro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1cccc(C)c1.
What is the InChIKey of 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?
The InChIKey is FJEJIUSJTONZFT-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-6-8-23(32)31-22-12-11-19(5)16-21(22)24-25(28-27(30-29-24)34-14-13-17(2)3)33-26(31)20-10-7-9-18(4)15-20/h7,9-12,15-17,26H,6,8,13-14H2,1-5H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.65 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92869166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).