1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C19H18N4O3S — CID 6402220

IUPAC1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C19H18N4O3S/c1-3-15(24)23-13-9-6-5-8-12(13)16-17(20-19(22-21-16)27-4-2)26-18(23)14-10-7-11-25-14/h5-11,18H,3-4H2,1-2H3/t18-/m0/s1
InChIKeyQLBWSFDFXYAIPF-SFHVURJKSA-N
MW382.45 g/mol
LogP4.08
Rot. Bonds4

About 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402220) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6402220
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C19H18N4O3S/c1-3-15(24)23-13-9-6-5-8-12(13)16-17(20-19(22-21-16)27-4-2)26-18(23)14-10-7-11-25-14/h5-11,18H,3-4H2,1-2H3/t18-/m0/s1
InChIKeyQLBWSFDFXYAIPF-SFHVURJKSA-N
XLogP4.08
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402220) is 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is QLBWSFDFXYAIPF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-15(24)23-13-9-6-5-8-12(13)16-17(20-19(22-21-16)27-4-2)26-18(23)14-10-7-11-25-14/h5-11,18H,3-4H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 382.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).