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 Formula	C₂₅H₃₈Cl₂F₂N₂OSi
Molecular Weight	519.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	48.1
Heavy Atom Count	33
Formal Charge	0
Complexity	554
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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1373116-04-1

Chemistry

1 End Use API

15 Related Intermediates

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