Structural Complex
Chemical ID: A1JU5
IUPAC Name: 4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC5CC5)nc4c3)cccc2c1
InChI: InChI=1S/C28H28N4O/c1-2-6-23-19(4-1)5-3-7-24(23)20-10-13-25-26(14-20)30-28(33-17-18-8-9-18)31-27(25)32-15-21-11-12-22(16-32)29-21/h1-7,10,13-14,18,21-22,29H,8-9,11-12,15-17H2/t21-,22+
InChI Key: VECINVYQCODMPE-SZPZYZBQSA-N
Physiochemical Descriptor:
Formula: C31 H33 F2 N5 O2
Molecular weight: 545.623
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H33F2N5O2/c1-37(2)16-31(9-10-31)17-40-30-35-28-24(29(36-30)38-14-19-7-8-20(15-38)34-19)13-25(32)26(27(28)33)23-12-21(39)11-18-5-3-4-6-22(18)23/h3-6,11-13,19-20,34,39H,7-10,14-17H2,1-2H3/t19-,20+
InChIKey InChI 1.06 FHSIXLLEHGTEPP-BGYRXZFFSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)CC1(CC1)COc2nc(N3C[C@@H]4CC[C@H](C3)N4)c5cc(F)c(c(F)c5n2)c6cc(O)cc7ccccc67
SMILES CACTVS 3.385 CN(C)CC1(CC1)COc2nc(N3C[CH]4CC[CH](C3)N4)c5cc(F)c(c(F)c5n2)c6cc(O)cc7ccccc67
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(C)CC1(CC1)COc2nc3c(cc(c(c3F)c4cc(cc5c4cccc5)O)F)c(n2)N6C[C@H]7CC[C@@H](C6)N7
SMILES OpenEye OEToolkits 2.0.7 CN(C)CC1(CC1)COc2nc3c(cc(c(c3F)c4cc(cc5c4cccc5)O)F)c(n2)N6CC7CCC(C6)N7
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