Basic information
- Standard SMILES
O=C(O)c1ccc2c(c1)CCC1C2=NN(c2ccc3c(c2)CCNC3=O)C1c1ccc(F)cc1- InChIKey
KXJRGUJUEXMFAJ-UHFFFAOYSA-N- Molecular formula
- C27H22FN3O3
- Average molar mass
- 455.5 g/mol
- Monoisotopic mass
- 455.16451973
Names & identifiers
- Preferred name
- (+/-)-3-(4-fluorophenyl)-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
- IUPAC
- 3-(4-fluorophenyl)-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
Names & synonyms
SCHEMBL551211KXJRGUJUEXMFAJ-UHFFFAOYSA-N(+/-)-3-(4-fluorophenyl)-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
Database identifiers
- PubChem CID
- 59429347
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 841
Related reactions
1 records
Compound notes
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