Structural Complex
Chemical ID: F25
IUPAC Name: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1[C@H]2[C@@H](CN1Cc1ccccc1)[C@@H]1CCCN1[C@H]2c1ccccc1
InChI: InChI=1S/C22H24N2O/c25-22-20-18(15-23(22)14-16-8-3-1-4-9-16)19-12-7-13-24(19)21(20)17-10-5-2-6-11-17/h1-6,8-11,18-21H,7,12-15H2/t18-,19-,20-,21-/m0/s1
InChI Key: CAEWSBWCPZXGOO-TUFLPTIASA-N
Physiochemical Descriptor:
Formula: C24 H27 F3 N4 O
Molecular weight: 444.493
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 10.04 (1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one
OpenEye OEToolkits 1.5.0 (1S,3aS,4R,5S,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-3-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)CN2C(=O)C5C(C2C(F)F)C3N(CCC3)C5c4ccc(cc4)C(N)N
SMILES_CANONICAL CACTVS 3.341 NC(N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C(F)F)N(Cc5ccc(F)cc5)C3=O
SMILES CACTVS 3.341 NC(N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](C(F)F)N(Cc5ccc(F)cc5)C3=O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2[C@@H]([C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)N)C(F)F)F
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2C(C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(N)N)C(F)F)F
InChI InChI 1.03 InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
InChIKey InChI 1.03 VPNYXOTTXAXSIH-SXYSDOLCSA-N
Chemical Database Mapping
Database Reference ID
DrugBank DB07741
PubChem 46937090
ZINC ZINC000038444302
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