ISDA: 9U3H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENY

IUPAC Name: 7-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1CCc2ccc(OC3CNC3)cc2O1

InChI: InChI=1S/C11H14BNO2/c1-2-9(14-10-6-13-7-10)5-11-8(1)3-4-12-15-11/h1-2,5,10,12-13H,3-4,6-7H2

InChI Key: CHTUESZCWAVMTO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 B F N3 O5

Molecular weight: 351.138

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H19BFN3O5/c17-5-6-19-15(18)20-7-10(8-20)24-11-2-1-9-3-4-16(23)25-13(9)12(11)14(21)22/h1-2,10,23H,3-8H2,(H2,18,19)(H,21,22)
InChIKey	InChI	1.06	GBFZBMDALAIOHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1
SMILES	CACTVS	3.385	OB1CCc2ccc(OC3CN(C3)C(=N)NCCF)c(C(O)=O)c2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\NCCF)/N1CC(C1)Oc2ccc3c(c2C(=O)O)OB(CC3)O
SMILES	OpenEye OEToolkits	2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)C(=N)NCCF)O