ISDA: 9WG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EV3

IUPAC Name: 1-[(1~{S},3~{R},6~{R})-6-(1,3-benzodioxol-5-yl)-3-bicyclo[4.1.0]heptanyl]-4-[(2-bromanyl-5-chloranyl-phenyl)methyl]piperazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCN([C@@H]3CC[C@@]4(c5ccc6c(c5)OCO6)C[C@H]4C3)CC2)cc1

InChI: InChI=1S/C25H30N2O2/c1-2-4-19(5-3-1)17-26-10-12-27(13-11-26)22-8-9-25(16-21(25)14-22)20-6-7-23-24(15-20)29-18-28-23/h1-7,15,21-22H,8-14,16-18H2/t21-,22-,25+/m1/s1

InChI Key: IQWDLOQTNNEXQF-RQTOMXEWSA-N

Physiochemical Descriptor:

Formula: C25 H28 Br Cl N2 O2

Molecular weight: 503.859

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(1~{S},3~{R},6~{R})-6-(1,3-benzodioxol-5-yl)-3-bicyclo[4.1.0]heptanyl]-4-[(2-bromanyl-5-chloranyl-phenyl)methyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H28BrClN2O2/c26-22-3-2-20(27)11-17(22)15-28-7-9-29(10-8-28)21-5-6-25(14-19(25)12-21)18-1-4-23-24(13-18)31-16-30-23/h1-4,11,13,19,21H,5-10,12,14-16H2/t19-,21-,25+/m1/s1
InChIKey	InChI	1.06	VPVAKWMBXKRBMC-ZJCBTPCYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(Br)c(CN2CCN(CC2)[C@@H]3CC[C@]4(C[C@H]4C3)c5ccc6OCOc6c5)c1
SMILES	CACTVS	3.385	Clc1ccc(Br)c(CN2CCN(CC2)[CH]3CC[C]4(C[CH]4C3)c5ccc6OCOc6c5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1[C@@]34CC[C@H](C[C@@H]3C4)N5CCN(CC5)Cc6cc(ccc6Br)Cl)OCO2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C34CCC(CC3C4)N5CCN(CC5)Cc6cc(ccc6Br)Cl)OCO2

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