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ML-299

CAT: 0926-BHC91600-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC91600-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426916-00-8
MDL Number
MFCD31618426
Smiles
CC (CN1CCC2 (CC1) C (=O) NCN2C3=CC (=CC=C3) F) NC (=O) C4=CC=C (C=C4) Br
Molecular Formula
C23H26BrFN4O2
Molecular Weight
489.4 g/mol
Controlled
No

Chemical Information

(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CAS Number1426916-00-8
PubChem CID56593054
IUPAC Name4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
Molecular FormulaC23H26BrFN4O2
Molecular Weight489.4
XLogP3.5
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity649
SMILES
C[C@@H](CN1CCC2(CC1)C(=O)NCN2C3=CC(=CC=C3)F)NC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKey
RFKXAYJUFUZBMA-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CAS: 1426916-00-8
CID: 56593054
Formula: C23H26BrFN4O2
MW: 489.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass488.12232
Monoisotopic Mass488.12232
Topological Polar Surface Area64.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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