Structural Complex
Chemical ID: A1JU6
IUPAC Name: 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{R})-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(-c3ccc4c(N5CC6CC[C@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3)cccc2c1
InChI: InChI=1S/C32H35N5O/c1-2-8-26-22(6-1)7-3-9-27(26)23-10-13-28-29(18-23)34-31(38-21-32-14-4-16-37(32)17-5-15-32)35-30(28)36-19-24-11-12-25(20-36)33-24/h1-3,6-10,13,18,24-25,33H,4-5,11-12,14-17,19-21H2/t24-,25+
InChI Key: YBMIJTAFEDMGBD-PLQXJYEYSA-N
Physiochemical Descriptor:
Formula: C33 H34 F3 N5 O2
Molecular weight: 589.651
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{R})-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H34F3N5O2/c1-32-9-7-21(39-32)16-40(17-32)30-25-13-26(35)27(24-12-22(42)11-19-5-2-3-6-23(19)24)28(36)29(25)37-31(38-30)43-18-33-8-4-10-41(33)15-20(34)14-33/h2-3,5-6,11-13,20-21,39,42H,4,7-10,14-18H2,1H3/t20-,21-,32+,33+/m1/s1
InChIKey InChI 1.06 ZEFNVSLHYTUOEK-WGOBNMDOSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@]12CC[C@H](CN(C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8ccccc78)N2
SMILES CACTVS 3.385 C[C]12CC[CH](CN(C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8ccccc78)N2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@]12CC[C@@H](N1)CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7cccc8)O)F
SMILES OpenEye OEToolkits 2.0.7 CC12CCC(N1)CN(C2)c3c4cc(c(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7cccc8)O)F
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