1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C29H36N4O3S — CID 6406188

IUPAC1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H36N4O3S/c1-9-14-37-27-30-25-23(31-32-27)19-12-10-11-13-22(19)33(17(2)34)26(36-25)18-15-20(28(3,4)5)24(35)21(16-18)29(6,7)8/h10-13,15-16,26,35H,9,14H2,1-8H3/t26-/m1/s1
InChIKeyKKJZLFSEDCKZAC-AREMUKBSSA-N
MW520.70 g/mol
LogP6.79
Rot. Bonds4

About 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406188) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406188
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H36N4O3S/c1-9-14-37-27-30-25-23(31-32-27)19-12-10-11-13-22(19)33(17(2)34)26(36-25)18-15-20(28(3,4)5)24(35)21(16-18)29(6,7)8/h10-13,15-16,26,35H,9,14H2,1-8H3/t26-/m1/s1
InChIKeyKKJZLFSEDCKZAC-AREMUKBSSA-N
XLogP6.79
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6R)-3-propylsulfanyl-6-pyridin-4-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7012632
methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6407784
1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 51048387
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[(6S)-3-butylsulfanyl-6-[4-(diethylamino)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868403
1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 22332134
1-[3-butylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322561
1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone
CID 6408495
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322558
1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415587

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406188) is 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is KKJZLFSEDCKZAC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-9-14-37-27-30-25-23(31-32-27)19-12-10-11-13-22(19)33(17(2)34)26(36-25)18-15-20(28(3,4)5)24(35)21(16-18)29(6,7)8/h10-13,15-16,26,35H,9,14H2,1-8H3/t26-/m1/s1.
What are the key properties of 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 520.70 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(3,5-ditert-butyl-4-hydroxyphenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).