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MK 8318

CAT: 0926-RGC58140-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-RGC58140-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1416581-40-2
Smiles
C1CC2C (C1) N (C3=C (C2N (C4CC4) C (=O) CCC (=O) O) C=C (C=C3) F) C (=O) C5=CC=C (C=C5) OC (F) (F) F
Molecular Formula
C27H26F4N2O5
Molecular Weight
534.5 g/mol
Controlled
No

Chemical Information

4-(cyclopropyl((3aS,9R,9aR)-7-fluoro-4-(4-(trifluoromethoxy)benzoyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)amino)-4-oxobutanoic acid
CAS Number1416581-40-2
PubChem CID71118509
IUPAC Name4-[[(3aS,9R,9aR)-7-fluoro-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
Molecular FormulaC27H26F4N2O5
Molecular Weight534.5
XLogP4.5
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity904
SMILES
C1C[C@@H]2[C@H](C1)N(C3=C([C@@H]2N(C4CC4)C(=O)CCC(=O)O)C=C(C=C3)F)C(=O)C5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C27H26F4N2O5/c28-16-6-11-22-20(14-16)25(32(17-7-8-17)23(34)12-13-24(35)36)19-2-1-3-21(19)33(22)26(37)15-4-9-18(10-5-15)38-27(29,30)31/h4-6,9-11,14,17,19,21,25H,1-3,7-8,12-13H2,(H,35,36)/t19-,21+,25-/m1/s1
InChIKey
BNMORDXQPYWZBW-FZOAFFARSA-N
Chemical Structure
2D Structure
2D structure of 4-(cyclopropyl((3aS,9R,9aR)-7-fluoro-4-(4-(trifluoromethoxy)benzoyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)amino)-4-oxobutanoic acid
CAS: 1416581-40-2
CID: 71118509
Formula: C27H26F4N2O5
MW: 534.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass534.17778458
Monoisotopic Mass534.17778458
Topological Polar Surface Area87.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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