5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C163H164BrClF9N19O22 — CID 158172820

IUPAC5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Br)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Cl)CC1.CN(C)C1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C34H35F3N4O4.C33H33F3N4O5.C32H33BrN4O4.C32H33ClN4O4.C32H30F3N3O5/c1-40(2)21-10-13-41(14-11-21)18-20-4-3-19(15-26(20)34(35,36)37)27(42)17-25-31-24-16-22(5-7-28(24)45-32(25)31)44-29-9-12-38-33-23(29)6-8-30(43)39-33;34-33(35,36)25-15-19(1-2-20(25)18-40-11-9-39(10-12-40)13-14-41)26(42)17-24-30-23-16-21(3-5-27(23)45-31(24)30)44-28-7-8-37-32-22(28)4-6-29(43)38-32;2*1-2-36-11-13-37(14-12-36)18-20-4-3-19(15-25(20)33)26(38)17-24-30-23-16-21(5-7-27(23)41-31(24)30)40-28-9-10-34-32-22(28)6-8-29(39)35-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31/h3-5,7,9,12,15-16,21,25,31-32H,6,8,10-11,13-14,17-18H2,1-2H3,(H,38,39,43);1-3,5,7-8,15-16,24,30-31,41H,4,6,9-14,17-18H2,(H,37,38,43);2*3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41)/t25-,31-,32+;3*24-,30-,31+;19-,23+,29+,30-/m00001/s1
InChIKeyFXQVKXFFSLKLJP-WXIDGFENSA-N
MW3027.55 g/mol
LogP26.87
Rot. Bonds40

About 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 158172820) has the molecular formula C163H164BrClF9N19O22 and a molecular weight of 3027.55 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID158172820
Molecular FormulaC163H164BrClF9N19O22
Molecular Weight3027.55 g/mol
Exact Mass3024.10
IUPAC Name5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Br)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Cl)CC1.CN(C)C1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C34H35F3N4O4.C33H33F3N4O5.C32H33BrN4O4.C32H33ClN4O4.C32H30F3N3O5/c1-40(2)21-10-13-41(14-11-21)18-20-4-3-19(15-26(20)34(35,36)37)27(42)17-25-31-24-16-22(5-7-28(24)45-32(25)31)44-29-9-12-38-33-23(29)6-8-30(43)39-33;34-33(35,36)25-15-19(1-2-20(25)18-40-11-9-39(10-12-40)13-14-41)26(42)17-24-30-23-16-21(3-5-27(23)45-31(24)30)44-28-7-8-37-32-22(28)4-6-29(43)38-32;2*1-2-36-11-13-37(14-12-36)18-20-4-3-19(15-25(20)33)26(38)17-24-30-23-16-21(5-7-27(23)41-31(24)30)40-28-9-10-34-32-22(28)6-8-29(39)35-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31/h3-5,7,9,12,15-16,21,25,31-32H,6,8,10-11,13-14,17-18H2,1-2H3,(H,38,39,43);1-3,5,7-8,15-16,24,30-31,41H,4,6,9-14,17-18H2,(H,37,38,43);2*3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41)/t25-,31-,32+;3*24-,30-,31+;19-,23+,29+,30-/m00001/s1
InChIKeyFXQVKXFFSLKLJP-WXIDGFENSA-N
XLogP26.87
TPSA457.22 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003027.55
LogP ≤ 526.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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

5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158461496
5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 161456605
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 158705780
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 148918626
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 157226029
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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189453
4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123840024
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-(trifluoromethoxy)benzamide
CID 86764541
5-[[(1S,1aR,6bR)-1-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 149444267
N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 121377603
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189454

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 158172820) is 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Br)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2Cl)CC1.CN(C)C1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN(CCO)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is FXQVKXFFSLKLJP-WXIDGFENSA-N. The full InChI is InChI=1S/C34H35F3N4O4.C33H33F3N4O5.C32H33BrN4O4.C32H33ClN4O4.C32H30F3N3O5/c1-40(2)21-10-13-41(14-11-21)18-20-4-3-19(15-26(20)34(35,36)37)27(42)17-25-31-24-16-22(5-7-28(24)45-32(25)31)44-29-9-12-38-33-23(29)6-8-30(43)39-33;34-33(35,36)25-15-19(1-2-20(25)18-40-11-9-39(10-12-40)13-14-41)26(42)17-24-30-23-16-21(3-5-27(23)45-31(24)30)44-28-7-8-37-32-22(28)4-6-29(43)38-32;2*1-2-36-11-13-37(14-12-36)18-20-4-3-19(15-25(20)33)26(38)17-24-30-23-16-21(5-7-27(23)41-31(24)30)40-28-9-10-34-32-22(28)6-8-29(39)35-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31/h3-5,7,9,12,15-16,21,25,31-32H,6,8,10-11,13-14,17-18H2,1-2H3,(H,38,39,43);1-3,5,7-8,15-16,24,30-31,41H,4,6,9-14,17-18H2,(H,37,38,43);2*3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41)/t25-,31-,32+;3*24-,30-,31+;19-,23+,29+,30-/m00001/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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 3027.55 g/mol, XLogP of 26.87, 40 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-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-[2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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 158172820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).