Basic information
- CAS
112307-74-1- Standard SMILES
[3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O- InChIKey
FPCCSQOGAWCVBH-PSQIVULCSA-N- Molecular formula
- C22H22FN3O3
- Average molar mass
- 403.5 g/mol
Names & identifiers
- Preferred name
- 3H-Ketanserin
- IUPAC
- 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione
Names & synonyms
3H-KetanserinKetanserin H-3K2EKD66LRLCHEMBL1628637[3H]ketanserin[3H]-Ketanserin112307-74-12,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl-1,1,2,2-t4)-UNII-K2EKD66LRLSCHEMBL29358456FPCCSQOGAWCVBH-PSQIVULCSA-N
Database identifiers
- CAS
112307-74-1- PubChem CID
- 53324643
- ChEMBL
CHEMBL1628637- UNII
- K2EKD66LRL
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 627
Related reactions
1 records
Compound notes
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