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Bms-962212

CAT: 1299-RG-A261112-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A261112-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1430114-34-3
Synonyms
(S, E) -4- (2- (3- (3-chloro-2-fluoro-6- (1H-tetrazol-1-yl) phenyl) acryloyl) -5- (4-methyl-2-oxopiperazin-1-yl) -1,2,3,4-tetrahydroisoquinoline-1-carboxamido) benzoic acid
Molecular Formula
C32H28ClFN8O5
Molecular Weight
659.08
Product Name Synonym
(S, E) -4- (2- (3- (3-chloro-2-fluoro-6- (1H-tetrazol-1-yl) phenyl) acryloyl) -5- (4-methyl-2-oxopiperazin-1-yl) -1,2,3,4-tetrahydroisoquinoline-1-carboxamido) benzoic acid

Chemical Information

Bms-962212

an inhibitor of factor XIa; structure in first source

CAS Number1430114-34-3
PubChem CID71548883
IUPAC Name4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
Molecular FormulaC32H28ClFN8O5
Molecular Weight659.1
XLogP0.9
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1210
SMILES
CN1CCN(C(=O)C1)C2=CC=CC3=C2CCN([C@@H]3C(=O)NC4=CC=C(C=C4)C(=O)O)C(=O)/C=C/C5=C(C=CC(=C5F)Cl)N6C=NN=N6
InChI
InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
InChIKey
WYFCZWSWFGJODV-MIANJLSGSA-N
Chemical Structure
2D Structure
2D structure of Bms-962212
CAS: 1430114-34-3
CID: 71548883
Formula: C32H28ClFN8O5
MW: 659.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight659.1
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass658.1855219
Monoisotopic Mass658.1855219
Topological Polar Surface Area154 Ų
Heavy Atom Count47
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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