ISDA: 7BIJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TU8

IUPAC Name: (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@]2(CCc3ccccc32)C(=O)N1c1cccnc1

InChI: InChI=1S/C16H13N3O2/c20-14-16(8-7-11-4-1-2-6-13(11)16)18-15(21)19(14)12-5-3-9-17-10-12/h1-6,9-10H,7-8H2,(H,18,21)/t16-/m0/s1

InChI Key: BPQQOBFODNMFQW-INIZCTEOSA-N

Physiochemical Descriptor:

Formula: C16 H12 F N3 O2

Molecular weight: 297.284

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H12FN3O2/c17-11-7-12(9-18-8-11)20-14(21)16(19-15(20)22)6-5-10-3-1-2-4-13(10)16/h1-4,7-9H,5-6H2,(H,19,22)/t16-/m0/s1
InChIKey	InChI	1.03	HDQQGZLJXIFZDY-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cncc(c1)N2C(=O)N[C@]3(CCc4ccccc34)C2=O
SMILES	CACTVS	3.385	Fc1cncc(c1)N2C(=O)N[C]3(CCc4ccccc34)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC[C@@]23C(=O)N(C(=O)N3)c4cc(cnc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCC23C(=O)N(C(=O)N3)c4cc(cnc4)F

Chemical Database Mapping

Database	Reference ID
PubChem	162625291