Structural Complex
Chemical ID: A1JTF
IUPAC Name: 4-(4-(3-(9-fluoro-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)ureido)piperidine-1-carbonyl)benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC1CCN(C(=O)c2ccccc2)CC1)N[C@]12CC3C[C@H](C1)c1ccccc1[C@@H](C3)C2
InChI: InChI=1S/C28H33N3O2/c32-26(20-6-2-1-3-7-20)31-12-10-23(11-13-31)29-27(33)30-28-16-19-14-21(17-28)24-8-4-5-9-25(24)22(15-19)18-28/h1-9,19,21-23H,10-18H2,(H2,29,30,33)/t19-,21-,22+,28-
InChI Key: ARVWKKUHPGTILB-VYZWYVBGSA-N
Physiochemical Descriptor:
Formula: C29 H32 F N3 O4
Molecular weight: 505.580
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 37
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H32FN3O4/c30-28-13-20-15-29(17-28,16-21(14-28)24-4-2-1-3-23(20)24)32-27(37)31-22-9-11-33(12-10-22)25(34)18-5-7-19(8-6-18)26(35)36/h1-8,20-22H,9-17H2,(H,35,36)(H2,31,32,37)/t20-,21+,28+,29-
InChIKey InChI 1.06 NAMMQXSEBKFLEG-OERYEWLJSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)N2CCC(CC2)NC(=O)NC34C[C@@H]5CC(F)(C[C@H](C3)c6ccccc56)C4
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C(=O)N2CCC(CC2)NC(=O)NC34C[CH]5CC(F)(C[CH](C3)c6ccccc56)C4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[C@@H]3CC4(C[C@H]2CC(C3)(C4)F)NC(=O)NC5CCN(CC5)C(=O)c6ccc(cc6)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C3CC4(CC2CC(C3)(C4)F)NC(=O)NC5CCN(CC5)C(=O)c6ccc(cc6)C(=O)O
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