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IDX 320

CAT: 0926-BAC16581-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BAC16581-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1251165-81-7
Smiles
CC1=C (C=CC2=C1N=C (C=C2OC3CCN4C (C3) C (=O) NC5 (CC5C=CCCCCN (C4=O) C) C (=O) NS (=O) (=O) C6 (CC6) C) C7=NC (=CS7) C (F) (F) F) OC
Molecular Formula
C37H43F3N6O7S2
Molecular Weight
804.9 g/mol
Controlled
No

Chemical Information

Idx 320

an HCV protease inhibitor

CAS Number1251165-81-7
PubChem CID46917099
IUPAC Name(1S,4R,6S,7Z,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
Molecular FormulaC37H43F3N6O7S2
Molecular Weight804.9
XLogP4.9
Topological Polar Surface Area197
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1610
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@H]3CCN4[C@@H](C3)C(=O)N[C@@]5(C[C@H]5/C=C\CCCCN(C4=O)C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(F)(F)F)OC
InChI
InChI=1S/C37H43F3N6O7S2/c1-21-27(52-4)11-10-24-28(18-25(41-30(21)24)32-42-29(20-54-32)37(38,39)40)53-23-12-16-46-26(17-23)31(47)43-36(33(48)44-55(50,51)35(2)13-14-35)19-22(36)9-7-5-6-8-15-45(3)34(46)49/h7,9-11,18,20,22-23,26H,5-6,8,12-17,19H2,1-4H3,(H,43,47)(H,44,48)/b9-7-/t22-,23+,26+,36-/m1/s1
InChIKey
YEPBUHWNLNKZBW-UEMKMYPFSA-N
Chemical Structure
2D Structure
2D structure of Idx 320
CAS: 1251165-81-7
CID: 46917099
Formula: C37H43F3N6O7S2
MW: 804.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight804.9
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass804.25867457
Monoisotopic Mass804.25867457
Topological Polar Surface Area197 Ų
Heavy Atom Count55
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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