Structural Complex
Chemical ID: A1I4L
IUPAC Name: (4~{a}~{R},8~{a}~{S})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CO[C@H]2CCN(C(=O)N3CC4(CC(Cc5ccccc5)C4)C3)C[C@H]2N1
InChI: InChI=1S/C21H27N3O3/c25-19-12-27-18-6-7-23(11-17(18)22-19)20(26)24-13-21(14-24)9-16(10-21)8-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,22,25)/t17-,18+/m1/s1
InChI Key: DZJWBWUALLAJDC-MSOLQXFVSA-N
Physiochemical Descriptor:
Formula: C21 H25 F2 N3 O3
Molecular weight: 405.438
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{a}~{R},8~{a}~{S})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H25F2N3O3/c22-15-2-1-14(16(23)6-15)5-13-7-21(8-13)11-26(12-21)20(28)25-4-3-18-17(9-25)24-19(27)10-29-18/h1-2,6,13,17-18H,3-5,7-12H2,(H,24,27)
InChIKey InChI 1.06 YFOJTINWOSRIHX-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)c(F)c1
SMILES CACTVS 3.385 Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[CH]5OCC(=O)N[CH]5C4)c(F)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=O)CO5
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CCC5C(C4)NC(=O)CO5
Chemical Database Mapping
Database Reference ID
PubChem 156199808
SureChEMBL SCHEMBL23150485
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