5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C121H115F8N13O17 — CID 158242952

IUPAC5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.COc1cc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)ccn1.O=C(CCc1ccc(F)cc1C(F)(F)F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
InChIInChI=1S/C34H35F3N4O4.C33H35FN4O4.C28H22F4N2O4.C26H23N3O5/c1-2-40-11-13-41(14-12-40)19-21-4-3-20(16-27(21)34(35,36)37)15-22(42)17-26-31-25-18-23(5-7-28(25)45-32(26)31)44-29-9-10-38-33-24(29)6-8-30(43)39-33;1-2-37-11-13-38(14-12-37)19-21-4-3-20(16-27(21)34)15-22(39)17-26-31-25-18-23(5-7-28(25)42-32(26)31)41-29-9-10-35-33-24(29)6-8-30(40)36-33;29-15-3-1-14(21(11-15)28(30,31)32)2-4-16(35)12-20-25-19-13-17(5-7-22(19)38-26(20)25)37-23-9-10-33-27-18(23)6-8-24(36)34-27;1-32-23-11-14(6-8-27-23)10-15(30)12-19-24-18-13-16(2-4-20(18)34-25(19)24)33-21-7-9-28-26-17(21)3-5-22(31)29-26/h3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,38,39,43);3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,35,36,40);1,3,5,7,9-11,13,20,25-26H,2,4,6,8,12H2,(H,33,34,36);2,4,6-9,11,13,19,24-25H,3,5,10,12H2,1H3,(H,28,29,31)/t2*26-,31-,32+;20-,25-,26+;19-,24-,25+/m0000/s1
InChIKeyGFTRBKCOSHZKJM-SEVLNCDRSA-N
MW2175.31 g/mol
LogP20.12
Rot. Bonds32

About 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 158242952) has the molecular formula C121H115F8N13O17 and a molecular weight of 2175.31 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID158242952
Molecular FormulaC121H115F8N13O17
Molecular Weight2175.31 g/mol
Exact Mass2173.84
IUPAC Name5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.COc1cc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)ccn1.O=C(CCc1ccc(F)cc1C(F)(F)F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
InChIInChI=1S/C34H35F3N4O4.C33H35FN4O4.C28H22F4N2O4.C26H23N3O5/c1-2-40-11-13-41(14-12-40)19-21-4-3-20(16-27(21)34(35,36)37)15-22(42)17-26-31-25-18-23(5-7-28(25)45-32(26)31)44-29-9-10-38-33-24(29)6-8-30(43)39-33;1-2-37-11-13-38(14-12-37)19-21-4-3-20(16-27(21)34)15-22(39)17-26-31-25-18-23(5-7-28(25)42-32(26)31)41-29-9-10-35-33-24(29)6-8-30(40)36-33;29-15-3-1-14(21(11-15)28(30,31)32)2-4-16(35)12-20-25-19-13-17(5-7-22(19)38-26(20)25)37-23-9-10-33-27-18(23)6-8-24(36)34-27;1-32-23-11-14(6-8-27-23)10-15(30)12-19-24-18-13-16(2-4-20(18)34-25(19)24)33-21-7-9-28-26-17(21)3-5-22(31)29-26/h3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,38,39,43);3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,35,36,40);1,3,5,7,9-11,13,20,25-26H,2,4,6,8,12H2,(H,33,34,36);2,4,6-9,11,13,19,24-25H,3,5,10,12H2,1H3,(H,28,29,31)/t2*26-,31-,32+;20-,25-,26+;19-,24-,25+/m0000/s1
InChIKeyGFTRBKCOSHZKJM-SEVLNCDRSA-N
XLogP20.12
TPSA345.16 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.31
LogP ≤ 520.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Related Compounds

4-((4-ethylpiperazin-1-yl)methyl)-N-((1R,1 aR,6bR)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 86763661
4-((4-ethylpiperazin-1-yl)methyl)-N-(3-methyl-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807404
4-((4-ethylpiperazin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807422
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807426
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807427
4-(((R)-3-(dimethylamino)piperidin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807431
4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(trifluoromethyl)benzamide
CID 117807485
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 134814164
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807423
N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 86764536
N-[3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 117807402
4-((3,5-dimethylpiperazin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807439

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 158242952) is 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.COc1cc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)ccn1.O=C(CCc1ccc(F)cc1C(F)(F)F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is GFTRBKCOSHZKJM-SEVLNCDRSA-N. The full InChI is InChI=1S/C34H35F3N4O4.C33H35FN4O4.C28H22F4N2O4.C26H23N3O5/c1-2-40-11-13-41(14-12-40)19-21-4-3-20(16-27(21)34(35,36)37)15-22(42)17-26-31-25-18-23(5-7-28(25)45-32(26)31)44-29-9-10-38-33-24(29)6-8-30(43)39-33;1-2-37-11-13-38(14-12-37)19-21-4-3-20(16-27(21)34)15-22(39)17-26-31-25-18-23(5-7-28(25)42-32(26)31)41-29-9-10-35-33-24(29)6-8-30(40)36-33;29-15-3-1-14(21(11-15)28(30,31)32)2-4-16(35)12-20-25-19-13-17(5-7-22(19)38-26(20)25)37-23-9-10-33-27-18(23)6-8-24(36)34-27;1-32-23-11-14(6-8-27-23)10-15(30)12-19-24-18-13-16(2-4-20(18)34-25(19)24)33-21-7-9-28-26-17(21)3-5-22(31)29-26/h3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,38,39,43);3-5,7,9-10,16,18,26,31-32H,2,6,8,11-15,17,19H2,1H3,(H,35,36,40);1,3,5,7,9-11,13,20,25-26H,2,4,6,8,12H2,(H,33,34,36);2,4,6-9,11,13,19,24-25H,3,5,10,12H2,1H3,(H,28,29,31)/t2*26-,31-,32+;20-,25-,26+;19-,24-,25+/m0000/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 2175.31 g/mol, XLogP of 20.12, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 158242952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).