SUN-C5174 (S)-isomer
Basic information
- CAS
191592-36-6- Standard SMILES
Cn1ccc2c1[C@@H](O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O- InChIKey
KBZUFSZQLVRGPR-FQEVSTJZSA-N- Molecular formula
- C22H29FN4O2
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22745434
Names & identifiers
- Preferred name
- SUN-C5174 (S)-isomer
- IUPAC
- (8S)-5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
- English name
- Pyrrolo[3,2-c]azepin-4(1H)-one, 5-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-5,6,7,8-tetrahydro-8-hydroxy-1-methyl-, (8S)-
- Molecular formula
- C22H29FN4O2
- Molecular weight
- 400.49
Names & synonyms
SUN-C5174191592-36-6UNII-QK5D76D47TSUN-C5174 (S)-isomerQK5D76D47T(8S)-5-(3-(4-(4-Fluorophenyl)piperazin-1-yl)propyl)-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo(3,2-C)azepin-4-one-(8S)-5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-onePyrrolo(3,2-C)azepin-4(1H)-one, 5-(3-(4-(4-fluorophenyl)-1-piperazinyl)propyl)-5,6,7,8-tetrahydro-8-hydroxy-1-methyl-, (S)-orb1699211SCHEMBL6622902SUN C5174AKOS040749581
Show more names
SUNC-5174SUN C5174,SUNC5174,SUN-C-5174Pyrrolo[3,2-c]azepin-4(1H)-one, 5-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-5,6,7,8-tetrahydro-8-hydroxy-1-methyl-, (8S)-
[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-8(S)-hydroxy-1-methyl-1,4,5,6,7,8-hexahydropyrrolo[3,2-c]azepin-4-oneHY-13708T28884
Database identifiers
- CAS
191592-36-6- PubChem CID
- 9801124
- UNII
- QK5D76D47T
- Nikkaji
- J1.299.825B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 549
Physicochemical properties
- Boiling point
- 613.9 · 613.9±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 14.38 · 14.38±0.20(Predicted)
- FDA UNII
- 5 D76D47T · QK5D76D47T
Chemistry & industry
Applications
UsesSUN C5174 is an antagonist for 5-HT2 receptor with a mild sympathomimetic efficacy. SUN C5174 attenuates disorders in various experimental models of peripheral circulatory disturbance, and exhibits good pharmacokinetic properties[1].
Related reactions
0 records
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Compound notes
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