Structural Complex
Chemical ID: A1JTG
IUPAC Name: 1-(1-(4-chlorobenzyl)piperidin-4-yl)-3-(9-fluoro-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)urea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)N[C@]12CC3C[C@H](C1)c1ccccc1[C@@H](C3)C2
InChI: InChI=1S/C28H35N3O/c32-27(29-24-10-12-31(13-11-24)19-20-6-2-1-3-7-20)30-28-16-21-14-22(17-28)25-8-4-5-9-26(25)23(15-21)18-28/h1-9,21-24H,10-19H2,(H2,29,30,32)/t21-,22-,23+,28-
InChI Key: WELAULGILPMUSR-NRSQETMGSA-N
Physiochemical Descriptor:
Formula: C28 H33 Cl F N3 O
Molecular weight: 482.033
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 34
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H33ClFN3O/c29-22-7-5-19(6-8-22)17-33-11-9-23(10-12-33)31-26(34)32-28-15-20-13-27(30,18-28)14-21(16-28)25-4-2-1-3-24(20)25/h1-8,20-21,23H,9-18H2,(H2,31,32,34)/t20-,21+,27+,28-
InChIKey InChI 1.06 XLUYXWQIAXYTPQ-RSUUNMLRSA-N
SMILES_CANONICAL CACTVS 3.385 FC12C[C@H]3CC(C[C@@H](C1)c4ccccc34)(C2)NC(=O)NC5CCN(CC5)Cc6ccc(Cl)cc6
SMILES CACTVS 3.385 FC12C[CH]3CC(C[CH](C1)c4ccccc34)(C2)NC(=O)NC5CCN(CC5)Cc6ccc(Cl)cc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[C@@H]3CC4(C[C@H]2CC(C3)(C4)F)NC(=O)NC5CCN(CC5)Cc6ccc(cc6)Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C3CC4(CC2CC(C3)(C4)F)NC(=O)NC5CCN(CC5)Cc6ccc(cc6)Cl
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