CAS 1455358-14-1

1 2D Structure

CAS 1455358-14-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one

2.1.2 InChI

InChI=1S/C18H18ClN3O/c1-17(2,3)22-15-13(5-4-6-20-15)18(16(22)23)8-11-7-12(19)10-21-14(11)9-18/h4-7,10H,8-9H2,1-3H3/t18-/m0/s1

2.1.3 InChI Key

RREAVDHSYGDVEE-SFHVURJKSA-N

2.1.4 Canonical SMILES

CC(C)(C)N1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)N=CC(=C4)Cl

2.1.5 Isomeric SMILES

CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1455358-14-1

2. Schembl15280644

3. (6s)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈ClN₃O
Molecular Weight	327.8 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	327.1138399 g/mol
Monoisotopic Mass	327.1138399 g/mol
Topological Polar Surface Area	46.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	505
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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