A1B77

7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

Created:2025-04-08
Last modified:  2025-08-13

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count16
2D diagram of A1B77
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Chemical Component Summary

Name7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
Systematic Name (OpenEye OEToolkits)7-[(dimethylamino)methyl]-8-fluoranyl-5-methyl-3-[(6-methylpyridin-2-yl)methyl]pyridazino[4,5-b]indol-4-one
FormulaC21 H22 F N5 O
Molecular Weight379.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN(C)Cc1cc2c(cc1F)c1C=NN(Cc3cccc(C)n3)C(=O)c1n2C
SMILESCACTVS3.385CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F
SMILESOpenEye OEToolkits3.1.0.0Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2
Canonical SMILESCACTVS3.385 CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2
InChIInChI1.06 InChI=1S/C21H22FN5O/c1-13-6-5-7-15(24-13)12-27-21(28)20-17(10-23-27)16-9-18(22)14(11-25(2)3)8-19(16)26(20)4/h5-10H,11-12H2,1-4H3
InChIKeyInChI1.06 PJKMPULWTGCGAQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 162683488