Structural Complex
Chemical ID: A1L8Z
IUPAC Name: 2-[2-fluoranyl-4-[4-[2-[4-[(1~{R},2~{S})-2-fluoranylcyclopropyl]carbonylpiperazin-1-yl]ethoxy]phenyl]phenyl]-~{N}-(phenylmethyl)ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CC4)CC3)cc2)cc1)NCc1ccccc1
InChI: InChI=1S/C31H35N3O3/c35-30(32-23-25-4-2-1-3-5-25)22-24-6-8-26(9-7-24)27-12-14-29(15-13-27)37-21-20-33-16-18-34(19-17-33)31(36)28-10-11-28/h1-9,12-15,28H,10-11,16-23H2,(H,32,35)
InChI Key: MZOYVTUUCJHFQU-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H33 F2 N3 O3
Molecular weight: 533.609
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[2-fluoranyl-4-[4-[2-[4-[(1~{R},2~{S})-2-fluoranylcyclopropyl]carbonylpiperazin-1-yl]ethoxy]phenyl]phenyl]-~{N}-(phenylmethyl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H33F2N3O3/c32-28-18-24(6-7-25(28)19-30(37)34-21-22-4-2-1-3-5-22)23-8-10-26(11-9-23)39-17-16-35-12-14-36(15-13-35)31(38)27-20-29(27)33/h1-11,18,27,29H,12-17,19-21H2,(H,34,37)/t27-,29-/m0/s1
InChIKey InChI 1.06 QTHCUQVFHXICRM-YTMVLYRLSA-N
SMILES_CANONICAL CACTVS 3.385 F[C@H]1C[C@@H]1C(=O)N2CCN(CCOc3ccc(cc3)c4ccc(CC(=O)NCc5ccccc5)c(F)c4)CC2
SMILES CACTVS 3.385 F[CH]1C[CH]1C(=O)N2CCN(CCOc3ccc(cc3)c4ccc(CC(=O)NCc5ccccc5)c(F)c4)CC2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)Cc2ccc(cc2F)c3ccc(cc3)OCCN4CCN(CC4)C(=O)[C@H]5C[C@@H]5F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)Cc2ccc(cc2F)c3ccc(cc3)OCCN4CCN(CC4)C(=O)C5CC5F
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