1-Isobutoxy-8,8-dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluorene
Basic information
- CAS
384794-44-9- Standard SMILES
CC(C)COc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3- InChIKey
RHVCTAICMDAACR-UHFFFAOYSA-N- Molecular formula
- C18H21N3O2S
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.13544809
Names & identifiers
- Preferred name
- 1-Isobutoxy-8,8-dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluorene
- IUPAC
- 5,5-dimethyl-15-(2-methylpropoxy)-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
Names & synonyms
8,8-dimethyl-4-(2-methylpropoxy)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine384794-44-9MLS000779675CHEMBL1380222DTXSID701321131HMS2812G03CCG-24605STK831750AKOS0016955651-Isobutoxy-8,8-dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoreneSMR000419858SR-01000113987
Show more names
SR-01000113987-14-isobutoxy-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine5,5-dimethyl-15-(2-methylpropoxy)-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
Database identifiers
- CAS
384794-44-9- PubChem CID
- 757308
- DTXSID
DTXSID701321131- ChEMBL
CHEMBL1380222
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 462
Experimental & physicochemical properties
Solubility3.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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