Structural Complex
Chemical ID: YV1
IUPAC Name: (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(OCc1ccccc1)N1CC[C@@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@@H]2CC1
InChI: InChI=1S/C23H25N5O3/c29-22(17-6-7-20-21(12-17)25-26-24-20)28-13-18-8-10-27(11-9-19(18)14-28)23(30)31-15-16-4-2-1-3-5-16/h1-7,12,18-19H,8-11,13-15H2,(H,24,25,26)/t18-,19+
InChI Key: GINWPKPAZJFIMP-KDURUIRLSA-N
Physiochemical Descriptor:
Formula: C23 H23 Cl2 N5 O3
Molecular weight: 488.366
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
OpenEye OEToolkits 2.0.7 [3,5-bis(chloranyl)phenyl]methyl (3~{a}~{R},8~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-6-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1)COC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
InChI InChI 1.03 InChI=1S/C23H23Cl2N5O3/c24-18-7-14(8-19(25)10-18)13-33-23(32)29-5-3-16-11-30(12-17(16)4-6-29)22(31)15-1-2-20-21(9-15)27-28-26-20/h1-2,7-10,16-17H,3-6,11-13H2,(H,26,27,28)
InChIKey InChI 1.03 ZNRUXBLWISFAAT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
SMILES CACTVS 3.385 Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2
Chemical Database Mapping
Database Reference ID
PubChem 118555935
SureChEMBL SCHEMBL17310962
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