(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H17BrN4O2S — CID 6403750

IUPAC(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-3-25-13-7-4-11(5-8-13)17-21-15-9-6-12(20)10-14(15)16-18(26-17)22-19(27-2)24-23-16/h4-10,17,21H,3H2,1-2H3/t17-/m1/s1
InChIKeyFQEYFBVWGWMDBB-QGZVFWFLSA-N
MW445.34 g/mol
LogP4.92
Rot. Bonds4

About (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6403750) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6403750
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-3-25-13-7-4-11(5-8-13)17-21-15-9-6-12(20)10-14(15)16-18(26-17)22-19(27-2)24-23-16/h4-10,17,21H,3H2,1-2H3/t17-/m1/s1
InChIKeyFQEYFBVWGWMDBB-QGZVFWFLSA-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

Analyze (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
CID 6406095
(6S)-10-bromo-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403753
(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
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895137
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
CID 2895430
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037605
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol
CID 26366186
4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline
CID 6408474
2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6401810
4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
CID 6408543

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6403750) is (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1.
What is the InChIKey of (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is FQEYFBVWGWMDBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-3-25-13-7-4-11(5-8-13)17-21-15-9-6-12(20)10-14(15)16-18(26-17)22-19(27-2)24-23-16/h4-10,17,21H,3H2,1-2H3/t17-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-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 (6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6403750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).