ISDA: 9M7I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EM0

IUPAC Name: morpholin-4-yl-[(1~{S})-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N1CCOCC1)N1CCc2ccccc2[C@@H]1c1ccccc1

InChI: InChI=1S/C20H22N2O2/c23-20(21-12-14-24-15-13-21)22-11-10-16-6-4-5-9-18(16)19(22)17-7-2-1-3-8-17/h1-9,19H,10-15H2/t19-/m0/s1

InChI Key: VOGZCMDZLOIFPN-IBGZPJMESA-N

Physiochemical Descriptor:

Formula: C20 H22 N2 O2

Molecular weight: 322.401

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	morpholin-4-yl-[(1~{S})-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22N2O2/c23-20(21-12-14-24-15-13-21)22-11-10-16-6-4-5-9-18(16)19(22)17-7-2-1-3-8-17/h1-9,19H,10-15H2/t19-/m0/s1
InChIKey	InChI	1.06	VOGZCMDZLOIFPN-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCOCC1)N2CCc3ccccc3[C@@H]2c4ccccc4
SMILES	CACTVS	3.385	O=C(N1CCOCC1)N2CCc3ccccc3[CH]2c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2c3ccccc3CCN2C(=O)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2c3ccccc3CCN2C(=O)N4CCOCC4