10-Bromo-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Basic information
- CAS
6464-14-8- Standard SMILES
C=CCSc1nnc2c(n1)OC(c1cc(Cl)c(OCc3ccccc3)c(OCC)c1)Nc1ccc(Br)cc1-2- InChIKey
IKOVPLGTKQZTQZ-UHFFFAOYSA-N- Molecular formula
- C28H24BrClN4O3S
- Average molar mass
- 611.9 g/mol
- Monoisotopic mass
- 610.0441
Names & identifiers
- Preferred name
- 10-Bromo-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
- IUPAC
- 10-bromo-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Names & synonyms
6464-14-83-(allylsulfanyl)-6-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-10-bromo-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepineAN-655/4085896310-bromo-6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepineDTXSID90423542AKOS0003558796-[4-(Benzyloxy)-3-chloro-5-ethoxyphenyl]-10-bromo-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Database identifiers
- CAS
6464-14-8- PubChem CID
- 6419035
- DTXSID
DTXSID90423542
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 753
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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