1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C20H20N4O3S — CID 6402266

IUPAC1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)o1
InChIInChI=1S/C20H20N4O3S/c1-4-7-16(25)24-14-9-6-5-8-13(14)17-18(21-20(28-3)23-22-17)27-19(24)15-11-10-12(2)26-15/h5-6,8-11,19H,4,7H2,1-3H3/t19-/m0/s1
InChIKeyLVAUNOSYCMNQDU-IBGZPJMESA-N
MW396.47 g/mol
LogP4.39
Rot. Bonds4

About 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 6402266) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
PubChem CID6402266
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)o1
InChIInChI=1S/C20H20N4O3S/c1-4-7-16(25)24-14-9-6-5-8-13(14)17-18(21-20(28-3)23-22-17)27-19(24)15-11-10-12(2)26-15/h5-6,8-11,19H,4,7H2,1-3H3/t19-/m0/s1
InChIKeyLVAUNOSYCMNQDU-IBGZPJMESA-N
XLogP4.39
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The IUPAC name of 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 6402266) is 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.
What is the SMILES notation for 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The canonical SMILES for 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)o1.
What is the InChIKey of 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The InChIKey is LVAUNOSYCMNQDU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-7-16(25)24-14-9-6-5-8-13(14)17-18(21-20(28-3)23-22-17)27-19(24)15-11-10-12(2)26-15/h5-6,8-11,19H,4,7H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 6402266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).