Structural Complex
Chemical ID: A1DCJ
IUPAC Name: (3S,4R,7aR,9S,11aR)-9-(bis{[4-(trifluoromethyl)phenyl]methyl}amino)-3-(propan-2-yl)octahydro[1,3]oxazolo[2,3-j]quinolin-5(6H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@@H]2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@@]23OCCN13
InChI: InChI=1S/C25H30N2O2/c28-24-12-11-22-17-23(13-14-25(22)27(24)15-16-29-25)26(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h1-10,22-23H,11-19H2/t22-,23+,25-/m1/s1
InChI Key: LMLFXGSRDUONAH-GIFXNVAJSA-N
Physiochemical Descriptor:
Formula: C30 H34 F6 N2 O2
Molecular weight: 568.594
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S,4R,7aR,9S,11aR)-9-(bis{[4-(trifluoromethyl)phenyl]methyl}amino)-3-(propan-2-yl)octahydro[1,3]oxazolo[2,3-j]quinolin-5(6H)-one
OpenEye OEToolkits 3.1.0.0 (3~{S},7~{a}~{R},9~{S},11~{a}~{R})-9-[bis[[4-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yl-3,6,7,7~{a},8,9,10,11-octahydro-2~{H}-[1,3]oxazolo[2,3-j]quinolin-5-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)c1ccc(cc1)CN(Cc1ccc(cc1)C(F)(F)F)C1CCC23OCC(N3C(=O)CCC2C1)C(C)C
InChI InChI 1.06 InChI=1S/C30H34F6N2O2/c1-19(2)26-18-40-28-14-13-25(15-24(28)11-12-27(39)38(26)28)37(16-20-3-7-22(8-4-20)29(31,32)33)17-21-5-9-23(10-6-21)30(34,35)36/h3-10,19,24-26H,11-18H2,1-2H3/t24-,25+,26-,28-/m1/s1
InChIKey InChI 1.06 TWHKUZYVAZFHBI-IYOUEGCASA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)[C@H]1CO[C@]23CC[C@@H](C[C@H]2CCC(=O)N13)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F
SMILES CACTVS 3.385 CC(C)[CH]1CO[C]23CC[CH](C[CH]2CCC(=O)N13)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C[C@H](CC3)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)C1COC23N1C(=O)CCC2CC(CC3)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F
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