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

C19H17BrN4O2S — CID 6406100

IUPAC(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18-16(23-24-19)13-10-11(20)8-9-14(13)21-17(26-18)12-6-4-5-7-15(12)25-2/h4-10,17,21H,3H2,1-2H3/t17-/m0/s1
InChIKeyUVYSJCKEQAIKRO-KRWDZBQOSA-N
MW445.34 g/mol
LogP4.92
Rot. Bonds4

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

(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406100) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406100
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18-16(23-24-19)13-10-11(20)8-9-14(13)21-17(26-18)12-6-4-5-7-15(12)25-2/h4-10,17,21H,3H2,1-2H3/t17-/m0/s1
InChIKeyUVYSJCKEQAIKRO-KRWDZBQOSA-N
XLogP4.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
CID 2896236
10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2924262
10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414429
(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140938
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366262
10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414343
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392
(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666
(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405964
(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 98159333

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406100) is (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is UVYSJCKEQAIKRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-3-27-19-22-18-16(23-24-19)13-10-11(20)8-9-14(13)21-17(26-18)12-6-4-5-7-15(12)25-2/h4-10,17,21H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 445.34 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).