ISDA: 9UBE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOX

IUPAC Name: 9-[1-(2-fluoranylethyl)azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Formal Charge: -1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [BH2-]1CCc2ccc(OC3CNC3)cc2O1

InChI: InChI=1S/C11H15BNO2/c1-2-9(14-10-6-13-7-10)5-11-8(1)3-4-12-15-11/h1-2,5,10,13H,3-4,6-7,12H2/q-1

InChI Key: MJORJKCMEXFWBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H18 B F N O6

Molecular weight: 326.105

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[1-(2-fluoranylethyl)azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H18BFNO6/c16-5-6-17-7-10(8-17)22-11-2-1-9-3-4-15(20,21)23-13(9)12(11)14(18)19/h1-2,10,20-21H,3-8H2,(H,18,19)/q-1
InChIKey	InChI	1.06	CRBUZTNFLQBTEQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1c(OC2CN(CCF)C2)ccc3CC[B-](O)(O)Oc13
SMILES	CACTVS	3.385	OC(=O)c1c(OC2CN(CCF)C2)ccc3CC[B-](O)(O)Oc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)CCF)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)CCF)(O)O