7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one

C₁₁₁H₁₀₄F₄N₁₆O₁₄ — CID 161427268

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one (PubChem CID 161427268) has the molecular formula C₁₁₁H₁₀₄F₄N₁₆O₁₄ and a molecular weight of 1962.14 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
• PubChem CID: 161427268
• Molecular Formula: C₁₁₁H₁₀₄F₄N₁₆O₁₄
• Molecular Weight: 1962.14 g/mol
• Exact Mass: 1960.79
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
• SMILES: Cc1ccc2nc(-c3cc4ccc(CN5CCC(O)C5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(CN5CCC(O)CC5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(CNC(C)CO)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(N5CC6CCCNC6C5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2c(C(F)(F)F)cccc2o1
• InChI: InChI=1S/C24H24N4O2.C23H23N3O3.C22H21N3O3.C21H15F4N3O3.C21H21N3O3/c1-15-4-7-23-26-21(14-28(23)11-15)19-9-16-5-6-18(10-22(16)30-24(19)29)27-12-17-3-2-8-25-20(17)13-27;1-15-2-5-22-24-20(14-26(22)12-15)19-11-17-4-3-16(10-21(17)29-23(19)28)13-25-8-6-18(27)7-9-25;1-14-2-5-21-23-19(13-25(21)10-14)18-9-16-4-3-15(8-20(16)28-22(18)27)11-24-7-6-17(26)12-24;22-15-8-11(28-6-4-26-5-7-28)9-17-12(15)10-13(20(29)31-17)19-27-18-14(21(23,24)25)2-1-3-16(18)30-19;1-13-3-6-20-23-18(11-24(20)10-13)17-8-16-5-4-15(9-22-14(2)12-25)7-19(16)27-21(17)26/h4-7,9-11,14,17,20,25H,2-3,8,12-13H2,1H3;2-5,10-12,14,18,27H,6-9,13H2,1H3;2-5,8-10,13,17,26H,6-7,11-12H2,1H3;1-3,8-10,26H,4-7H2;3-8,10-11,14,22,25H,9,12H2,1-2H3
• InChIKey: VXNJVYCIYJTHNQ-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 356.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1962.14
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one (CID 161427268) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one is Cc1ccc2nc(-c3cc4ccc(CN5CCC(O)C5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(CN5CCC(O)CC5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(CNC(C)CO)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4ccc(N5CC6CCCNC6C5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2c(C(F)(F)F)cccc2o1.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The InChIKey is VXNJVYCIYJTHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C23H23N3O3.C22H21N3O3.C21H15F4N3O3.C21H21N3O3/c1-15-4-7-23-26-21(14-28(23)11-15)19-9-16-5-6-18(10-22(16)30-24(19)29)27-12-17-3-2-8-25-20(17)13-27;1-15-2-5-22-24-20(14-26(22)12-15)19-11-17-4-3-16(10-21(17)29-23(19)28)13-25-8-6-18(27)7-9-25;1-14-2-5-21-23-19(13-25(21)10-14)18-9-16-4-3-15(8-20(16)28-22(18)27)11-24-7-6-17(26)12-24;22-15-8-11(28-6-4-26-5-7-28)9-17-12(15)10-13(20(29)31-17)19-27-18-14(21(23,24)25)2-1-3-16(18)30-19;1-13-3-6-20-23-18(11-24(20)10-13)17-8-16-5-4-15(9-22-14(2)12-25)7-19(16)27-21(17)26/h4-7,9-11,14,17,20,25H,2-3,8,12-13H2,1H3;2-5,10-12,14,18,27H,6-9,13H2,1H3;2-5,8-10,13,17,26H,6-7,11-12H2,1H3;1-3,8-10,26H,4-7H2;3-8,10-11,14,22,25H,9,12H2,1-2H3.

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one has a molecular weight of 1962.14 g/mol, XLogP of 17.02, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;5-fluoro-7-piperazin-1-yl-3-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]chromen-2-one;7-[(4-hydroxypiperidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(1-hydroxypropan-2-ylamino)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3-hydroxypyrrolidin-1-yl)methyl]-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one is sourced from PubChem (CID 161427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161427268 — identifiers, structure, computed properties (public domain)

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