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

C23H23ClN4O2S — CID 46322979

IUPAC1-[10-chloro-6-(2,4-dimethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C)cc1C
InChIInChI=1S/C23H23ClN4O2S/c1-5-6-19(29)28-18-10-8-15(24)12-17(18)20-21(25-23(31-4)27-26-20)30-22(28)16-9-7-13(2)11-14(16)3/h7-12,22H,5-6H2,1-4H3
InChIKeyLKPUSYJHBQYGSB-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.76
Rot. Bonds4

About 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

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 (PubChem CID 46322979) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[10-chloro-6-(2,4-dimethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
PubChem CID46322979
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name1-[10-chloro-6-(2,4-dimethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C)cc1C
InChIInChI=1S/C23H23ClN4O2S/c1-5-6-19(29)28-18-10-8-15(24)12-17(18)20-21(25-23(31-4)27-26-20)30-22(28)16-9-7-13(2)11-14(16)3/h7-12,22H,5-6H2,1-4H3
InChIKeyLKPUSYJHBQYGSB-UHFFFAOYSA-N
XLogP5.76
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-{6-[4-(dimethylamino)phenyl]-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}propan-1-one
CID 5309022
1-[(6S)-6-(4-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402068
1-[(6S)-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402082
1-[(6S)-6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402208
1-[(6S)-3-ethylsulfanyl-6-(3-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402234
1-[(6S)-3-butylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406454
1-[(6S)-3-ethylsulfanyl-6-(2-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6408546
1-[(6S)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408700
1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7012629
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
1-[3-(methylsulfanyl)-6-(2-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CID 15991299
1-[(6S)-6-(2-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2OC1c1ccc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is LKPUSYJHBQYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-5-6-19(29)28-18-10-8-15(24)12-17(18)20-21(25-23(31-4)27-26-20)30-22(28)16-9-7-13(2)11-14(16)3/h7-12,22H,5-6H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 454.98 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).