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

C19H15BrN4O2S — CID 6407963

IUPAC1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15BrN4O2S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-7-9-13(20)10-8-12/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeySBISWPGQJKKIPF-SFHVURJKSA-N
MW443.33 g/mol
LogP4.47
Rot. Bonds2

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

1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6407963) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6407963
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15BrN4O2S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-7-9-13(20)10-8-12/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeySBISWPGQJKKIPF-SFHVURJKSA-N
XLogP4.47
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6407963) is 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is SBISWPGQJKKIPF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-7-9-13(20)10-8-12/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 443.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(4-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6407963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).