ISDA: 9V82

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9Y

IUPAC Name: 5-[2-fluoranyl-3-[(2S)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-1H-1,2,3,4-tetrazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2nnn[nH]2)cc([C@@H]2Cc3ccccc3O2)c1

InChI: InChI=1S/C15H12N4O/c1-2-7-13-11(4-1)9-14(20-13)10-5-3-6-12(8-10)15-16-18-19-17-15/h1-8,14H,9H2,(H,16,17,18,19)/t14-/m0/s1

InChI Key: DKPHRMUHRZXWDH-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C16 H10 F4 N4 O

Molecular weight: 350.270

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[2-fluoranyl-3-[(2~{S})-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]phenyl]-1~{H}-1,2,3,4-tetrazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H10F4N4O/c17-14-10(2-1-3-11(14)15-21-23-24-22-15)13-7-8-6-9(16(18,19)20)4-5-12(8)25-13/h1-6,13H,7H2,(H,21,22,23,24)
InChIKey	InChI	1.06	DNYWMBQGFDLRHS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(cccc1c2[nH]nnn2)[C@@H]3Cc4cc(ccc4O3)C(F)(F)F
SMILES	CACTVS	3.385	Fc1c(cccc1c2[nH]nnn2)[CH]3Cc4cc(ccc4O3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)[C@@H]2Cc3cc(ccc3O2)C(F)(F)F)F)c4[nH]nnn4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)C2Cc3cc(ccc3O2)C(F)(F)F)F)c4[nH]nnn4