methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C27H26N4O3S — CID 158899670

IUPACmethane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC.CSc1nnc2c(n1)OC(c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22N4O3S.CH4/c1-17(31)30-22-14-7-6-13-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-11-8-12-20(15-19)32-16-18-9-4-3-5-10-18;/h3-15,25H,16H2,1-2H3;1H4
InChIKeyJFGTXOFTRBLLFH-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.92
Rot. Bonds5

About methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 158899670) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Namemethane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID158899670
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Namemethane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC.CSc1nnc2c(n1)OC(c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H22N4O3S.CH4/c1-17(31)30-22-14-7-6-13-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-11-8-12-20(15-19)32-16-18-9-4-3-5-10-18;/h3-15,25H,16H2,1-2H3;1H4
InChIKeyJFGTXOFTRBLLFH-UHFFFAOYSA-N
XLogP5.92
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494486
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate
CID 6401964
1-[(6S)-3-ethylsulfanyl-6-(3-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7046002
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401931
[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate
CID 6412795
1-[(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402061
1-[(6R)-6-(2-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407960
1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46336641
[2-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6403684

Frequently Asked Questions

What is the IUPAC name of methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 158899670) is methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C.CSc1nnc2c(n1)OC(c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is JFGTXOFTRBLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S.CH4/c1-17(31)30-22-14-7-6-13-21(22)23-24(27-26(34-2)29-28-23)33-25(30)19-11-8-12-20(15-19)32-16-18-9-4-3-5-10-18;/h3-15,25H,16H2,1-2H3;1H4.
What are the key properties of methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 486.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 158899670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).