1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C22H21ClN4O3S — CID 92869293

IUPAC1-[(6S)-10-chloro-6-(2-methoxyphenyl)-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)nc2O[C@H]1c1ccccc1OC
InChIInChI=1S/C22H21ClN4O3S/c1-4-7-18(28)27-16-11-10-13(23)12-15(16)19-20(24-22(31-3)26-25-19)30-21(27)14-8-5-6-9-17(14)29-2/h5-6,8-12,21H,4,7H2,1-3H3/t21-/m0/s1
InChIKeyLHPPOGXFURPNNP-NRFANRHFSA-N
MW456.96 g/mol
LogP5.15
Rot. Bonds5

About 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 92869293) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
PubChem CID92869293
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name1-[(6S)-10-chloro-6-(2-methoxyphenyl)-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)nc2O[C@H]1c1ccccc1OC
InChIInChI=1S/C22H21ClN4O3S/c1-4-7-18(28)27-16-11-10-13(23)12-15(16)19-20(24-22(31-3)26-25-19)30-21(27)14-8-5-6-9-17(14)29-2/h5-6,8-12,21H,4,7H2,1-3H3/t21-/m0/s1
InChIKeyLHPPOGXFURPNNP-NRFANRHFSA-N
XLogP5.15
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-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-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869269
1-[(6R)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869268
1-[10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322969
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-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46323003
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
[4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate
CID 98159537
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322978
1-[10-chloro-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322950
1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402366
[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402143
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-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The IUPAC name of 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 92869293) is 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-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-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The canonical SMILES for 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-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)nc2O[C@H]1c1ccccc1OC.
What is the InChIKey of 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The InChIKey is LHPPOGXFURPNNP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-4-7-18(28)27-16-11-10-13(23)12-15(16)19-20(24-22(31-3)26-25-19)30-21(27)14-8-5-6-9-17(14)29-2/h5-6,8-12,21H,4,7H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 456.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 92869293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).