Basic information
- CAS
101247-79-4- Standard SMILES
CC1Cc2[nH]c3ccccc3c2CCNC(CCCC(=O)c2ccc(F)cc2)CN1- InChIKey
NELXIQANQPYCSY-UHFFFAOYSA-N- Molecular formula
- C25H30FN3O
- Average molar mass
- 407.5 g/mol
- Monoisotopic mass
- 407.23729075
Names & identifiers
- Preferred name
- Butyrophenone, 4'-fluoro-4-(2-methyl-1,2,3,4,5,6,7,8-octahydro-13H-1,4,-diazecino(8,7-b)indol-5-yl)-
- IUPAC
- 1-(4-fluorophenyl)-4-(3-methyl-4,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
Names & synonyms
2-Methyl-5-(gamma-(p-fluorobenzoyl)propyl)-1,2,3,4,5,6,7,8-octahydro-2,5-indolodiazocine101247-79-4Butyrophenone, 4'-fluoro-4-(2-methyl-1,2,3,4,5,6,7,8-octahydro-13H-1,4,-diazecino(8,7-b)indol-5-yl)-RefChem:331406DTXSID909060221-(4-Fluorophenyl)-4-(7-methyl-2,3,4,5,6,7,8,9-octahydro-1H-[1,4]diazecino[7,8-b]indol-4-yl)butan-1-one
Database identifiers
- CAS
101247-79-4- PubChem CID
- 58233
- DTXSID
DTXSID90906022
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 56.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 551
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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