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

C17H11BrClFN4OS — CID 6408023

IUPAC(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H11BrClFN4OS/c1-26-17-22-16-14(23-24-17)9-7-8(18)5-6-12(9)21-15(25-16)13-10(19)3-2-4-11(13)20/h2-7,15,21H,1H3/t15-/m1/s1
InChIKeyWFZNPZCBEQSFIU-OAHLLOKOSA-N
MW453.72 g/mol
LogP5.32
Rot. Bonds2

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

(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408023) has the molecular formula C17H11BrClFN4OS and a molecular weight of 453.72 g/mol. Its IUPAC name is (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408023
Molecular FormulaC17H11BrClFN4OS
Molecular Weight453.72 g/mol
Exact Mass451.95
IUPAC Name(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2
InChIInChI=1S/C17H11BrClFN4OS/c1-26-17-22-16-14(23-24-17)9-7-8(18)5-6-12(9)21-15(25-16)13-10(19)3-2-4-11(13)20/h2-7,15,21H,1H3/t15-/m1/s1
InChIKeyWFZNPZCBEQSFIU-OAHLLOKOSA-N
XLogP5.32
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-10-bromo-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401972
(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
6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414400
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
(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
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-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
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
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
CID 2895430

Frequently Asked Questions

What is the IUPAC name of (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408023) is (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is WFZNPZCBEQSFIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H11BrClFN4OS/c1-26-17-22-16-14(23-24-17)9-7-8(18)5-6-12(9)21-15(25-16)13-10(19)3-2-4-11(13)20/h2-7,15,21H,1H3/t15-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 453.72 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).