Structural Complex
Chemical ID: A1C9B
IUPAC Name: (1R,6M)-1-benzyl-6-[(3P)-3-(1-ethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H](Cc2ccccc2)c2cc(-c3cccc(-c4cn[nH]c4)c3)ncc21
InChI: InChI=1S/C23H18N4O/c28-23-20-14-24-21(17-8-4-7-16(10-17)18-12-25-26-13-18)11-19(20)22(27-23)9-15-5-2-1-3-6-15/h1-8,10-14,22H,9H2,(H,25,26)(H,27,28)/t22-/m1/s1
InChI Key: AHOPSINTXWMGTN-JOCHJYFZSA-N
Physiochemical Descriptor:
Formula: C25 H21 F N4 O
Molecular weight: 412.459
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,6M)-1-benzyl-6-[(3P)-3-(1-ethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
OpenEye OEToolkits 3.1.0.0 (1~{R})-6-[3-(1-ethylpyrazol-4-yl)-5-fluoranyl-phenyl]-1-(phenylmethyl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCn1cc(cn1)c1cc(F)cc(c1)c1cc2C(Cc3ccccc3)NC(=O)c2cn1
InChI InChI 1.06 InChI=1S/C25H21FN4O/c1-2-30-15-19(13-28-30)17-9-18(11-20(26)10-17)23-12-21-22(14-27-23)25(31)29-24(21)8-16-6-4-3-5-7-16/h3-7,9-15,24H,2,8H2,1H3,(H,29,31)/t24-/m1/s1
InChIKey InChI 1.06 CUVJLVPIGUUZFL-XMMPIXPASA-N
SMILES_CANONICAL CACTVS 3.385 CCn1cc(cn1)c2cc(F)cc(c2)c3cc4[C@@H](Cc5ccccc5)NC(=O)c4cn3
SMILES CACTVS 3.385 CCn1cc(cn1)c2cc(F)cc(c2)c3cc4[CH](Cc5ccccc5)NC(=O)c4cn3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)N[C@@H]4Cc5ccccc5
SMILES OpenEye OEToolkits 3.1.0.0 CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)NC4Cc5ccccc5
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