Structural Complex
Chemical ID: A1EN1
IUPAC Name: 2-azanyl-4-[6-chloranyl-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(5S,7R)-3-oxidanyl-1-adamantyl]methoxy]quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@]45CC6C[C@H](C[C@H](C6)C4)C5)nc3c2)c2cc[se]c2c1
InChI: InChI=1S/C33H36N4OSe/c1-2-26(27-8-9-39-30(27)3-1)23-4-7-28-29(13-23)35-32(36-31(28)37-17-24-5-6-25(18-37)34-24)38-19-33-14-20-10-21(15-33)12-22(11-20)16-33/h1-4,7-9,13,20-22,24-25,34H,5-6,10-12,14-19H2/t20-,21+,22-,24-,25+,33-
InChI Key: FAICWHVHONQGEJ-SDJZYMMXSA-N
Physiochemical Descriptor:
Formula: C34 H34 Cl F N6 O2 Se
Molecular weight: 692.084
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-azanyl-4-[6-chloranyl-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(5~{S},7~{R})-3-oxidanyl-1-adamantyl]methoxy]quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H34ClFN6O2Se/c35-24-7-22-29(28(36)27(24)21-2-1-3-25-26(21)23(12-37)30(38)45-25)40-32(41-31(22)42-13-19-4-5-20(14-42)39-19)44-16-33-8-17-6-18(9-33)11-34(43,10-17)15-33/h1-3,7,17-20,39,43H,4-6,8-11,13-16,38H2/t17-,18+,19-,20+,33+,34-
InChIKey InChI 1.06 MHRKBIZRFCHSLF-JFSCTVAGSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1[se]c2cccc(c3c(Cl)cc4c(nc(OCC56C[C@@H]7C[C@@H](CC(O)(C7)C5)C6)nc4c3F)N8C[C@@H]9CC[C@H](C8)N9)c2c1C#N
SMILES CACTVS 3.385 Nc1[se]c2cccc(c3c(Cl)cc4c(nc(OCC56C[CH]7C[CH](CC(O)(C7)C5)C6)nc4c3F)N8C[CH]9CC[CH](C8)N9)c2c1C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OCC78C[C@H]9C[C@@H](C7)CC(C9)(C8)O)Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CC9CC(C7)CC(C9)(C8)O)Cl
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