CAS 1190363-46-2

1 2D Structure

2D Structure

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-tetrahydrocyclohepta[b]pyridin-5-one

2.1.2 InChI

InChI=1S/C25H33F2NO2Si/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)25(29)20-10-8-14-28-24(20)22/h7-11,14-17,19,22H,12-13H2,1-6H3

2.1.3 InChI Key

AIVVBBARCYSYDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)[Si](C(C)C)(C(C)C)OC1CCC(C(=O)C2=C1N=CC=C2)C3=C(C(=CC=C3)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1190363-46-2

2. 1397526-07-6

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

4. Schembl15674591

5. 6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one

2.3 Create Date

2014-08-04

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₃F₂NO₂Si
Molecular Weight	445.6 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	445.22486215 g/mol
Monoisotopic Mass	445.22486215 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	593
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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