Structural Complex
Chemical ID: A1J73
IUPAC Name: 6-[[[1-[[(2~{S})-5,7-bis(fluoranyl)-11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-2-yl]methyl]piperidin-4-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COc2ccc(CNC3CCN(C[C@@H]4Cc5cccc6ccc(=O)n4c56)CC3)nc2N1
InChI: InChI=1S/C25H27N5O3/c31-22-15-33-21-6-5-19(27-25(21)28-22)13-26-18-8-10-29(11-9-18)14-20-12-17-3-1-2-16-4-7-23(32)30(20)24(16)17/h1-7,18,20,26H,8-15H2,(H,27,28,31)/t20-/m0/s1
InChI Key: AGVFMHUEHVPTRE-FQEVSTJZSA-N
Physiochemical Descriptor:
Formula: C25 H25 F2 N5 O3
Molecular weight: 481.495
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 6-[[[1-[[(2~{S})-5,7-bis(fluoranyl)-11-oxidanylidene-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-2-yl]methyl]piperidin-4-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H25F2N5O3/c26-19-10-20(27)18-9-16(32-23(34)4-2-17(19)24(18)32)12-31-7-5-14(6-8-31)28-11-15-1-3-21-25(29-15)30-22(33)13-35-21/h1-4,10,14,16,28H,5-9,11-13H2,(H,29,30,33)/t16-/m0/s1
InChIKey InChI 1.06 RIWRUXORKHOFPU-INIZCTEOSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1cc(F)c2C=CC(=O)N3[C@H](CN4CCC(CC4)NCc5ccc6OCC(=O)Nc6n5)Cc1c23
SMILES CACTVS 3.385 Fc1cc(F)c2C=CC(=O)N3[CH](CN4CCC(CC4)NCc5ccc6OCC(=O)Nc6n5)Cc1c23
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c(nc1CNC3CCN(CC3)C[C@@H]4Cc5c(cc(c6c5N4C(=O)C=C6)F)F)NC(=O)CO2
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(nc1CNC3CCN(CC3)CC4Cc5c(cc(c6c5N4C(=O)C=C6)F)F)NC(=O)CO2
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