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

C25H28N4O4S — CID 92868595

IUPAC1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28N4O4S/c1-6-21(30)29-19-10-8-7-9-17(19)22-23(26-25(28-27-22)34-14-15(2)3)33-24(29)18-13-16(31-4)11-12-20(18)32-5/h7-13,15,24H,6,14H2,1-5H3/t24-/m1/s1
InChIKeyRVNJZCRWEISSMK-XMMPIXPASA-N
MW480.59 g/mol
LogP5.14
Rot. Bonds7

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

1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868595) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID92868595
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28N4O4S/c1-6-21(30)29-19-10-8-7-9-17(19)22-23(26-25(28-27-22)34-14-15(2)3)33-24(29)18-13-16(31-4)11-12-20(18)32-5/h7-13,15,24H,6,14H2,1-5H3/t24-/m1/s1
InChIKeyRVNJZCRWEISSMK-XMMPIXPASA-N
XLogP5.14
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-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

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-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
1-[6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416006
1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6418523
1-[(6R)-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402207
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-[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-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406690
4-[(6S)-3-(2-methylpropylsulfanyl)-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868576
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
CID 6406328
1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868841

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868595) is 1-[(6R)-6-(2,5-dimethoxyphenyl)-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-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RVNJZCRWEISSMK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-6-21(30)29-19-10-8-7-9-17(19)22-23(26-25(28-27-22)34-14-15(2)3)33-24(29)18-13-16(31-4)11-12-20(18)32-5/h7-13,15,24H,6,14H2,1-5H3/t24-/m1/s1.
What are the key properties of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 480.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).