Structural Complex
Chemical ID: A1I9W
IUPAC Name: ~{N}-[[2-[(3-phenyl-1,2-oxazol-5-yl)carbonyl]-1,3-dihydroisoindol-5-yl]methyl]cyclohept-4-ene-1-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc2c(c1)CN(C(=O)c1cc(-c3ccccc3)no1)C2)C1CCC=CCC1
InChI: InChI=1S/C27H27N3O3/c31-26(21-10-4-1-2-5-11-21)28-16-19-12-13-22-17-30(18-23(22)14-19)27(32)25-15-24(29-33-25)20-8-6-3-7-9-20/h1-3,6-9,12-15,21H,4-5,10-11,16-18H2,(H,28,31)
InChI Key: MFVDGNSDVQIQIF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H27 N3 O3
Molecular weight: 441.522
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[[2-[(3-phenyl-1,2-oxazol-5-yl)carbonyl]-1,3-dihydroisoindol-5-yl]methyl]cyclohept-4-ene-1-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H27N3O3/c31-26(21-10-4-1-2-5-11-21)28-16-19-12-13-22-17-30(18-23(22)14-19)27(32)25-15-24(29-33-25)20-8-6-3-7-9-20/h1-3,6-9,12-15,21H,4-5,10-11,16-18H2,(H,28,31)
InChIKey InChI 1.06 MFVDGNSDVQIQIF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(NCc1ccc2CN(Cc2c1)C(=O)c3onc(c3)c4ccccc4)C5CCC=CCC5
SMILES CACTVS 3.385 O=C(NCc1ccc2CN(Cc2c1)C(=O)c3onc(c3)c4ccccc4)C5CCC=CCC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(on2)C(=O)N3Cc4ccc(cc4C3)CNC(=O)C5CCC=CCC5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(on2)C(=O)N3Cc4ccc(cc4C3)CNC(=O)C5CCC=CCC5
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