(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H15BrN4OS — CID 6403857

IUPAC(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2
InChIInChI=1S/C18H15BrN4OS/c1-2-25-18-21-17-15(22-23-18)13-5-3-4-6-14(13)20-16(24-17)11-7-9-12(19)10-8-11/h3-10,16,20H,2H2,1H3/t16-/m1/s1
InChIKeyDFXGXISFCOVNOC-MRXNPFEDSA-N
MW415.32 g/mol
LogP4.92
Rot. Bonds3

About (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6403857) has the molecular formula C18H15BrN4OS and a molecular weight of 415.32 g/mol. Its IUPAC name is (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6403857
Molecular FormulaC18H15BrN4OS
Molecular Weight415.32 g/mol
Exact Mass414.01
IUPAC Name(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2
InChIInChI=1S/C18H15BrN4OS/c1-2-25-18-21-17-15(22-23-18)13-5-3-4-6-14(13)20-16(24-17)11-7-9-12(19)10-8-11/h3-10,16,20H,2H2,1H3/t16-/m1/s1
InChIKeyDFXGXISFCOVNOC-MRXNPFEDSA-N
XLogP4.92
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6923842
6-(4-bromophenyl)-3-ethylsulfanyl-9-nitro-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 123514615
6-(4-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858962
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 6989972
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6989971
3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411848
(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407694
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6403857) is (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is DFXGXISFCOVNOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrN4OS/c1-2-25-18-21-17-15(22-23-18)13-5-3-4-6-14(13)20-16(24-17)11-7-9-12(19)10-8-11/h3-10,16,20H,2H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 415.32 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6403857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).