ISDA: 9R8F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDI

IUPAC Name: (1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1Oc2ccccc2[C@H]2CC[C@@H]12

InChI: InChI=1S/C10H11BO/c1-2-4-10-8(3-1)7-5-6-9(7)11-12-10/h1-4,7,9,11H,5-6H2/t7-,9-/m1/s1

InChI Key: IRMNYBHNYSMCHV-VXNVDRBHSA-N

Physiochemical Descriptor:

Formula: C11 H9 B F N O2

Molecular weight: 217.004

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H9BFNO2/c13-8-2-1-3-9-11(8)10-6(5-14)4-7(10)12(15)16-9/h1-3,6-7,10,15H,4H2/t6-,7+,10-/m0/s1
InChIKey	InChI	1.06	HJELYBQKKZFUDV-PJKMHFRUSA-N
SMILES_CANONICAL	CACTVS	3.385	OB1Oc2cccc(F)c2[C@H]3[C@@H](C[C@@H]13)C#N
SMILES	CACTVS	3.385	OB1Oc2cccc(F)c2[CH]3[CH](C[CH]13)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1([C@@H]2C[C@H]([C@@H]2c3c(cccc3F)O1)C#N)O
SMILES	OpenEye OEToolkits	2.0.7	B1(C2CC(C2c3c(cccc3F)O1)C#N)O