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Also known as: 1373116-04-1, (5s,6s,9r)-6-(2,3-difluorophenyl)-9-((triisopropylsilyl)oxy)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-5-aminedihydrochloride, 5h-cyclohepta[b]pyridin-5-amine, 6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-, hydrochloride (1:2), (5s,6s,9r)-
Molecular Formula
C25H38Cl2F2N2OSi
Molecular Weight
519.6  g/mol
InChI Key
XVSHWNVACRGINI-UHFFFAOYSA-N

1373116-04-1
1 2D Structure

1373116-04-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride
2.1.2 InChI
InChI=1S/C25H36F2N2OSi.2ClH/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)24(28)20-10-8-14-29-25(20)22;;/h7-11,14-17,19,22,24H,12-13,28H2,1-6H3;2*1H
2.1.3 InChI Key
XVSHWNVACRGINI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)OC1CCC(C(C2=C1N=CC=C2)N)C3=C(C(=CC=C3)F)F.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1373116-04-1

2. (5s,6s,9r)-6-(2,3-difluorophenyl)-9-((triisopropylsilyl)oxy)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-5-aminedihydrochloride

3. 5h-cyclohepta[b]pyridin-5-amine, 6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-, Hydrochloride (1:2), (5s,6s,9r)-

2.3 Create Date
2023-04-27
3 Chemical and Physical Properties
Molecular Weight 519.6 g/mol
Molecular Formula C25H38Cl2F2N2OSi
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area48.1
Heavy Atom Count33
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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