ISDA: 9DNH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BGD

IUPAC Name: 1-phenyl-3,4-dihydroisoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2=NCCc3ccccc32)cc1

InChI: InChI=1S/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2

InChI Key: CTOQBSUYGFNMJX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 N

Molecular weight: 207.270

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-phenyl-3,4-dihydroisoquinoline
OpenEye OEToolkits	3.1.0.0	1-phenyl-3,4-dihydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1ccc2CCN=C(c2c1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2
InChIKey	InChI	1.06	CTOQBSUYGFNMJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1Cc2ccccc2C(=N1)c3ccccc3
SMILES	CACTVS	3.385	C1Cc2ccccc2C(=N1)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2=NCCc3c2cccc3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2=NCCc3c2cccc3

Chemical Database Mapping