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Flezelastine

CAT: 1596-AR-F10159-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F10159-06Size:250 Units
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CAS Number
135381-77-0
Molecular Formula
C29H30FN3O
Molecular Weight
455.58
API Name
Flezelastine

Chemical Information

Flezelastine

an anti-asthmatic/anti-allergic agent; structure in first source

CAS Number135381-77-0
PubChem CID60432
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one
Molecular FormulaC29H30FN3O
Molecular Weight455.6
XLogP5.8
Topological Polar Surface Area35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity697
SMILES
C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
InChIKey
HQFSNUYUXXPVKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Flezelastine
CAS: 135381-77-0
CID: 60432
Formula: C29H30FN3O
MW: 455.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.6
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass455.23729075
Monoisotopic Mass455.23729075
Topological Polar Surface Area35.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity697
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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