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

C18H14Br2N4O2S — CID 41140938

IUPAC(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1
InChIInChI=1S/C18H14Br2N4O2S/c1-25-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(26-16)22-18(27-2)24-23-15/h3-8,16,21H,1-2H3/t16-/m1/s1
InChIKeyZQJMFYIEEWJTQF-MRXNPFEDSA-N
MW510.21 g/mol
LogP5.30
Rot. Bonds3

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

(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41140938) has the molecular formula C18H14Br2N4O2S and a molecular weight of 510.21 g/mol. Its IUPAC name is (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID41140938
Molecular FormulaC18H14Br2N4O2S
Molecular Weight510.21 g/mol
Exact Mass507.92
IUPAC Name(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1
InChIInChI=1S/C18H14Br2N4O2S/c1-25-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(26-16)22-18(27-2)24-23-15/h3-8,16,21H,1-2H3/t16-/m1/s1
InChIKeyZQJMFYIEEWJTQF-MRXNPFEDSA-N
XLogP5.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.21
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6S)-10-bromo-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403753
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
CID 2895430
(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406100
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
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
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392
(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 40736633
(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405964
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895137
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
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-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-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccc(Br)cc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1.
What is the InChIKey of (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZQJMFYIEEWJTQF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14Br2N4O2S/c1-25-14-6-4-10(20)8-12(14)16-21-13-5-3-9(19)7-11(13)15-17(26-16)22-18(27-2)24-23-15/h3-8,16,21H,1-2H3/t16-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 510.21 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41140938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).