(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol dihydrochloride manufacturers and suppliers on PharmaCompass

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Also known as: 1373116-07-4, Starbld0043794, Schembl12469633, Cs-0010827
Molecular Formula
C16H18Cl2F2N2O
Molecular Weight
363.2  g/mol
InChI Key
CVLHZDNYCBDZFV-YXZKBNGESA-N

(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol dihydrochloride
1 2D Structure

(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol dihydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol;dihydrochloride
2.1.2 InChI
InChI=1S/C16H16F2N2O.2ClH/c17-12-5-1-3-9(14(12)18)10-6-7-13(21)16-11(15(10)19)4-2-8-20-16;;/h1-5,8,10,13,15,21H,6-7,19H2;2*1H/t10-,13+,15-;;/m0../s1
2.1.3 InChI Key
CVLHZDNYCBDZFV-YXZKBNGESA-N
2.1.4 Canonical SMILES
C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)O.Cl.Cl
2.1.5 Isomeric SMILES
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)O.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1373116-07-4

2. Starbld0043794

3. Schembl12469633

4. Cs-0010827

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 363.2 g/mol
Molecular Formula C16H18Cl2F2N2O
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area59.1
Heavy Atom Count23
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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