ISDA: 9UEH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EO1

IUPAC Name: 7-[3-(2-fluoranylethylamino)cyclobutyl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1CCc2ccc(OC3CCC3)cc2O1

InChI: InChI=1S/C12H15BO2/c1-2-10(3-1)14-11-5-4-9-6-7-13-15-12(9)8-11/h4-5,8,10,13H,1-3,6-7H2

InChI Key: PZPCUSPOKHKFQF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 B F N O5

Molecular weight: 323.124

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[3-(2-fluoranylethylamino)cyclobutyl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H19BFNO5/c17-5-6-18-10-7-11(8-10)22-12-2-1-9-3-4-16(21)23-14(9)13(12)15(19)20/h1-2,10-11,18,21H,3-8H2,(H,19,20)/t10-,11-
InChIKey	InChI	1.06	DPQNZUBOUZEKIO-XYPYZODXSA-N
SMILES_CANONICAL	CACTVS	3.385	OB1CCc2ccc(O[C@H]3C[C@@H](C3)NCCF)c(C(O)=O)c2O1
SMILES	CACTVS	3.385	OB1CCc2ccc(O[CH]3C[CH](C3)NCCF)c(C(O)=O)c2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)OC3CC(C3)NCCF)O
SMILES	OpenEye OEToolkits	2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)OC3CC(C3)NCCF)O