Structural Complex
Chemical ID: A1EZV
IUPAC Name: (3~{R})-11-oxidanyl-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2cc(=O)ccn2N(C2c3ccccc3CCc3ccccc32)[C@@H]2COCCN12
InChI: InChI=1S/C25H23N3O3/c29-19-11-12-27-22(15-19)25(30)26-13-14-31-16-23(26)28(27)24-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)24/h1-8,11-12,15,23-24H,9-10,13-14,16H2/t23-/m1/s1
InChI Key: LOJWFYAQVJUSNC-HSZRJFAPSA-N
Physiochemical Descriptor:
Formula: C25 H23 N3 O4
Molecular weight: 429.468
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 1
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{R})-11-oxidanyl-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H23N3O4/c29-20-11-12-27-23(24(20)30)25(31)26-13-14-32-15-21(26)28(27)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22/h1-8,11-12,21-22,30H,9-10,13-15H2/t21-/m1/s1
InChIKey InChI 1.06 UXZPRHHFEXTQLP-OAQYLSRUSA-N
SMILES_CANONICAL CACTVS 3.385 OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)C4c5ccccc5CCc6ccccc46
SMILES CACTVS 3.385 OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)C4c5ccccc5CCc6ccccc46
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCc3ccccc3C2N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCc3ccccc3C2N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
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