ISDA: 15AF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DV7

IUPAC Name: ethyl (3R)-3-(4-fluorophenyl)-3-[(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-7-carbonyl)amino]propanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccnc2[nH]c(=O)[nH]c12

InChI: InChI=1S/C14H12N4O2/c19-13(16-8-9-4-2-1-3-5-9)10-6-7-15-12-11(10)17-14(20)18-12/h1-7H,8H2,(H,16,19)(H2,15,17,18,20)

InChI Key: LVODMOWJBBAHER-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 F N4 O4

Molecular weight: 372.350

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	ethyl (3R)-3-(4-fluorophenyl)-3-[(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-7-carbonyl)amino]propanoate
OpenEye OEToolkits	3.1.0.0	ethyl (3~{R})-3-(4-fluorophenyl)-3-[(2-oxidanylidene-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)carbonylamino]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1)C(CC(=O)OCC)NC(=O)c1ccnc2NC(=O)Nc12
InChI	InChI	1.06	InChI=1S/C18H17FN4O4/c1-2-27-14(24)9-13(10-3-5-11(19)6-4-10)21-17(25)12-7-8-20-16-15(12)22-18(26)23-16/h3-8,13H,2,9H2,1H3,(H,21,25)(H2,20,22,23,26)/t13-/m1/s1
InChIKey	InChI	1.06	DZEKKBZSYZWMCE-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C[C@@H](NC(=O)c1ccnc2NC(=O)Nc12)c3ccc(F)cc3
SMILES	CACTVS	3.385	CCOC(=O)C[CH](NC(=O)c1ccnc2NC(=O)Nc12)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)C[C@H](c1ccc(cc1)F)NC(=O)c2ccnc3c2NC(=O)N3
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CC(c1ccc(cc1)F)NC(=O)c2ccnc3c2NC(=O)N3