ISDA: 9VZG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUO

IUPAC Name: (1~{R},2~{S})-2-[(3-fluoranyl-5,6-dimethoxy-1-benzoselenophen-2-yl)carbonyl]cyclobutane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc2ccccc2[se]1)C1CCC1

InChI: InChI=1S/C13H12OSe/c14-13(9-5-3-6-9)12-8-10-4-1-2-7-11(10)15-12/h1-2,4,7-9H,3,5-6H2

InChI Key: MWLCGFQEXDLBTL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 F O5 Se

Molecular weight: 385.246

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-2-[(3-fluoranyl-5,6-dimethoxy-1-benzoselenophen-2-yl)carbonyl]cyclobutane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15FO5Se/c1-21-10-5-9-12(6-11(10)22-2)23-15(13(9)17)14(18)7-3-4-8(7)16(19)20/h5-8H,3-4H2,1-2H3,(H,19,20)/t7-,8+/m0/s1
InChIKey	InChI	1.06	HYAIMSJZZMJUJN-JGVFFNPUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2[se]c(c(F)c2cc1OC)C(=O)[C@H]3CC[C@H]3C(O)=O
SMILES	CACTVS	3.385	COc1cc2[se]c(c(F)c2cc1OC)C(=O)[CH]3CC[CH]3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)[se]c(c2F)C(=O)[C@H]3CC[C@H]3C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OC)[se]c(c2F)C(=O)C3CCC3C(=O)O