Structural Complex
Chemical ID: A1E59
IUPAC Name: spiro[3.3]heptan-2-ylmethyl ~{N}-[[3-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-8-chloranyl-6-fluoranyl-4-oxidanylidene-quinazolin-7-yl]methyl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@@H](n2cnc3cc(CNC(=O)OCC4CC5(CCC5)C4)ccc3c2=O)C(=O)N1
InChI: InChI=1S/C23H26N4O5/c28-19-5-4-18(20(29)26-19)27-13-25-17-8-14(2-3-16(17)21(27)30)11-24-22(31)32-12-15-9-23(10-15)6-1-7-23/h2-3,8,13,15,18H,1,4-7,9-12H2,(H,24,31)(H,26,28,29)/t18-/m1/s1
InChI Key: CRMJCIVIGCGNMO-GOSISDBHSA-N
Physiochemical Descriptor:
Formula: C23 H24 Cl F N4 O5
Molecular weight: 490.912
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 spiro[3.3]heptan-2-ylmethyl ~{N}-[[3-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-8-chloranyl-6-fluoranyl-4-oxidanylidene-quinazolin-7-yl]methyl]carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H24ClFN4O5/c24-18-14(9-26-22(33)34-10-12-7-23(8-12)4-1-5-23)15(25)6-13-19(18)27-11-29(21(13)32)16-2-3-17(30)28-20(16)31/h6,11-12,16H,1-5,7-10H2,(H,26,33)(H,28,30,31)/t16-/m1/s1
InChIKey InChI 1.06 BALILEYXPAKABK-MRXNPFEDSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1cc2C(=O)N(C=Nc2c(Cl)c1CNC(=O)OC[CH]3C[C]4(C[CH2]C4)C3)[C@@H]5CCC(=O)NC5=O
SMILES CACTVS 3.385 Fc1cc2C(=O)N(C=Nc2c(Cl)c1CNC(=O)OC[CH]3C[C]4(C[CH2]C4)C3)[CH]5CCC(=O)NC5=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c2c(c(c(c1F)CNC(=O)OCC3CC4(C3)CCC4)Cl)N=CN(C2=O)[C@@H]5CCC(=O)NC5=O
SMILES OpenEye OEToolkits 2.0.7 c1c2c(c(c(c1F)CNC(=O)OCC3CC4(C3)CCC4)Cl)N=CN(C2=O)C5CCC(=O)NC5=O
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