1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C25H27FN4O2S — CID 92869030

IUPAC1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(CC)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2S/c1-5-16-7-12-20-19(13-16)22-23(27-25(29-28-22)33-14-15(3)4)32-24(30(20)21(31)6-2)17-8-10-18(26)11-9-17/h7-13,15,24H,5-6,14H2,1-4H3/t24-/m0/s1
InChIKeyDCARXNHGLQYIQZ-DEOSSOPVSA-N
MW466.58 g/mol
LogP5.82
Rot. Bonds6

About 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92869030) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID92869030
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccc(CC)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2S/c1-5-16-7-12-20-19(13-16)22-23(27-25(29-28-22)33-14-15(3)4)32-24(30(20)21(31)6-2)17-8-10-18(26)11-9-17/h7-13,15,24H,5-6,14H2,1-4H3/t24-/m0/s1
InChIKeyDCARXNHGLQYIQZ-DEOSSOPVSA-N
XLogP5.82
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one with MolForge

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Related Compounds

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-[6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322635
1-[(6S)-6-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868598
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-[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-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
1-[6-(3-chlorophenyl)-10-ethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322865
4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868576
4-[(6S)-3-ethylsulfanyl-10-fluoro-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92869071
1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869096
1-[(6S)-6-(4-ethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402192
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92869030) is 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccc(CC)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is DCARXNHGLQYIQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-5-16-7-12-20-19(13-16)22-23(27-25(29-28-22)33-14-15(3)4)32-24(30(20)21(31)6-2)17-8-10-18(26)11-9-17/h7-13,15,24H,5-6,14H2,1-4H3/t24-/m0/s1.
What are the key properties of 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 466.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-10-ethyl-6-(4-fluorophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92869030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).