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5-HT2 antagonist 1

CAT: 1410-M33085-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M33085-01Size:5 mg
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Description
5-HT2 antagonist 1 is a potent 5-HT2 receptor antagonist with weak α1 adrenoceptor blocking activity.
CAS Number
191592-09-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
400.49
Molecular Formula
C22H29FN4O2
Notes
Research use only, not for human use.
Receptor
5-HT Receptor

Chemical Information

5-HT2 antagonist 1
CAS Number191592-09-3
PubChem CID9952825
IUPAC Name5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
Molecular FormulaC22H29FN4O2
Molecular Weight400.5
XLogP1.5
Topological Polar Surface Area52
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity549
SMILES
CN1C=CC2=C1C(CCN(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C22H29FN4O2/c1-24-11-7-19-21(24)20(28)8-12-27(22(19)29)10-2-9-25-13-15-26(16-14-25)18-5-3-17(23)4-6-18/h3-7,11,20,28H,2,8-10,12-16H2,1H3
InChIKey
KBZUFSZQLVRGPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-HT2 antagonist 1
CAS: 191592-09-3
CID: 9952825
Formula: C22H29FN4O2
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass400.22745434
Monoisotopic Mass400.22745434
Topological Polar Surface Area52 Ų
Heavy Atom Count29
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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