methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

C23H22N4O4S — CID 6407784

IUPACmethyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20-19(25-26-23)17-7-5-6-8-18(17)27(14(2)28)21(31-20)15-9-11-16(12-10-15)22(29)30-3/h5-12,21H,4,13H2,1-3H3/t21-/m0/s1
InChIKeyLAXBFHKUSNVCTL-NRFANRHFSA-N
MW450.52 g/mol
LogP4.27
Rot. Bonds5

About methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (PubChem CID 6407784) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
PubChem CID6407784
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namemethyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20-19(25-26-23)17-7-5-6-8-18(17)27(14(2)28)21(31-20)15-9-11-16(12-10-15)22(29)30-3/h5-12,21H,4,13H2,1-3H3/t21-/m0/s1
InChIKeyLAXBFHKUSNVCTL-NRFANRHFSA-N
XLogP4.27
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate 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
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6402105
1-[3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322558
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-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406529
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
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-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (CID 6407784) is methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is CCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The InChIKey is LAXBFHKUSNVCTL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-13-32-23-24-20-19(25-26-23)17-7-5-6-8-18(17)27(14(2)28)21(31-20)15-9-11-16(12-10-15)22(29)30-3/h5-12,21H,4,13H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate has a molecular weight of 450.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is sourced from PubChem (CID 6407784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).