ISDA: 9W32

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVP

IUPAC Name: 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(CN3CC4(CC(N5CCCCC5)=NO4)C3)cc2)cc1

InChI: InChI=1S/C23H27N3O/c1-3-7-20(8-4-1)21-11-9-19(10-12-21)16-25-17-23(18-25)15-22(24-27-23)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-18H2

InChI Key: KSHWIDSTFCBJNV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H34 F N3 O5

Molecular weight: 511.585

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H34FN3O5/c1-3-35-23-13-19(14-24(36-4-2)26(23)20-5-7-22(29)8-6-20)16-31-17-28(18-31)15-25(30-37-28)32-11-9-21(10-12-32)27(33)34/h5-8,13-14,21H,3-4,9-12,15-18H2,1-2H3,(H,33,34)
InChIKey	InChI	1.06	UQRAIIGEZLINAT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(CN2CC3(C2)CC(=NO3)N4CCC(CC4)C(O)=O)cc(OCC)c1c5ccc(F)cc5
SMILES	CACTVS	3.385	CCOc1cc(CN2CC3(C2)CC(=NO3)N4CCC(CC4)C(O)=O)cc(OCC)c1c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(cc(c1c2ccc(cc2)F)OCC)CN3CC4(C3)CC(=NO4)N5CCC(CC5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(cc(c1c2ccc(cc2)F)OCC)CN3CC4(C3)CC(=NO4)N5CCC(CC5)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	90423921
SureChEMBL	SCHEMBL16056415