(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H19BrN4O2S — CID 6406142

IUPAC(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H19BrN4O2S/c1-3-29-21-24-20-19(25-26-21)16-12-14(22)7-10-17(16)23-18(28-20)11-6-13-4-8-15(27-2)9-5-13/h4-12,18,23H,3H2,1-2H3/b11-6+/t18-/m1/s1
InChIKeyMTGYZLFROCBOTQ-PMQIGOLDSA-N
MW471.38 g/mol
LogP5.27
Rot. Bonds5

About (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406142) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406142
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H19BrN4O2S/c1-3-29-21-24-20-19(25-26-21)16-12-14(22)7-10-17(16)23-18(28-20)11-6-13-4-8-15(27-2)9-5-13/h4-12,18,23H,3H2,1-2H3/b11-6+/t18-/m1/s1
InChIKeyMTGYZLFROCBOTQ-PMQIGOLDSA-N
XLogP5.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406142) is (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is MTGYZLFROCBOTQ-PMQIGOLDSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c1-3-29-21-24-20-19(25-26-21)16-12-14(22)7-10-17(16)23-18(28-20)11-6-13-4-8-15(27-2)9-5-13/h4-12,18,23H,3H2,1-2H3/b11-6+/t18-/m1/s1.
What are the key properties of (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 471.38 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-3-ethylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).