1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C22H21FN4O2S — CID 6408699

IUPAC1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C22H21FN4O2S/c1-3-13-30-22-24-20-19(25-26-22)15-10-6-8-12-17(15)27(18(28)4-2)21(29-20)14-9-5-7-11-16(14)23/h5-12,21H,3-4,13H2,1-2H3/t21-/m1/s1
InChIKeyRTCJOKLOMQXODL-OAQYLSRUSA-N
MW424.50 g/mol
LogP5.01
Rot. Bonds5

About 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6408699) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6408699
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C22H21FN4O2S/c1-3-13-30-22-24-20-19(25-26-22)15-10-6-8-12-17(15)27(18(28)4-2)21(29-20)14-9-5-7-11-16(14)23/h5-12,21H,3-4,13H2,1-2H3/t21-/m1/s1
InChIKeyRTCJOKLOMQXODL-OAQYLSRUSA-N
XLogP5.01
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[6-(2-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6411925
1-[(6R)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868334
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
2-(3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322520
2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868365
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
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-[(6R)-3-methylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6406576
[2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6406765
1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868337
1-[3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46323012
1-[(6S)-3-butylsulfanyl-10-chloro-6-(2,3-difluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869338

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6408699) is 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RTCJOKLOMQXODL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-3-13-30-22-24-20-19(25-26-22)15-10-6-8-12-17(15)27(18(28)4-2)21(29-20)14-9-5-7-11-16(14)23/h5-12,21H,3-4,13H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2-fluorophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6408699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).