ISDA: 9WAS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVT

IUPAC Name: (3~{R})-7-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2cc(Cc3ccccc3)ccc2CCN1Cc1ccccc1

InChI: InChI=1S/C23H21NO/c25-23-22-16-20(15-18-7-3-1-4-8-18)11-12-21(22)13-14-24(23)17-19-9-5-2-6-10-19/h1-12,16H,13-15,17H2

InChI Key: PPRNQPGVFIEKEL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H27 F4 N O3

Molecular weight: 501.512

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-7-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27F4NO3/c1-35-12-13-36-18-25-16-22-7-2-21(14-19-5-10-24(29)11-6-19)15-26(22)27(34)33(25)17-20-3-8-23(9-4-20)28(30,31)32/h2-11,15,25H,12-14,16-18H2,1H3/t25-/m1/s1
InChIKey	InChI	1.06	CHTLURKEBFLEOZ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOC[C@H]1Cc2ccc(Cc3ccc(F)cc3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	COCCOC[CH]1Cc2ccc(Cc3ccc(F)cc3)cc2C(=O)N1Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCOC[C@H]1Cc2ccc(cc2C(=O)N1Cc3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	COCCOCC1Cc2ccc(cc2C(=O)N1Cc3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)F