1 2D Structure

2D Structure

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 Formula	C₁₆H₁₈Cl₂F₂N₂O
Molecular Weight	363.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	59.1
Heavy Atom Count	23
Formal Charge	0
Complexity	357
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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