5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C163H163F13N20O20 — CID 157243592

IUPAC5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2cc(C)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.CN1CCN(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(CN6CCN(CC(F)(F)F)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C33H30F6N4O4.C33H33F3N4O4.C33H36N4O4.C32H31F3N4O4.C32H33FN4O4/c34-32(35,36)17-43-11-9-42(10-12-43)16-19-2-1-18(13-24(19)33(37,38)39)25(44)15-23-29-22-14-20(3-5-26(22)47-30(23)29)46-27-7-8-40-31-21(27)4-6-28(45)41-31;1-2-39-11-13-40(14-12-39)18-20-4-3-19(15-25(20)33(34,35)36)26(41)17-24-30-23-16-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)38-32;1-3-36-10-12-37(13-11-36)19-21-14-20(2)15-22(16-21)27(38)18-26-31-25-17-23(4-6-28(25)41-32(26)31)40-29-8-9-34-33-24(29)5-7-30(39)35-33;1-38-10-12-39(13-11-38)17-19-3-2-18(14-24(19)32(33,34)35)25(40)16-23-29-22-15-20(4-6-26(22)43-30(23)29)42-27-8-9-36-31-21(27)5-7-28(41)37-31;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/h1-3,5,7-8,13-14,23,29-30H,4,6,9-12,15-17H2,(H,40,41,45);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,37,38,42);4,6,8-9,14-17,26,31-32H,3,5,7,10-13,18-19H2,1-2H3,(H,34,35,39);2-4,6,8-9,14-15,23,29-30H,5,7,10-13,16-17H2,1H3,(H,36,37,41);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39)/t23-,29-,30+;24-,30-,31+;26-,31-,32+;23-,29-,30+;24-,30-,31+/m00000/s1
InChIKeyAVMMWQGJEJBLOC-SLINNQHWSA-N
MW2969.19 g/mol
LogP26.87
Rot. Bonds39

About 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 157243592) has the molecular formula C163H163F13N20O20 and a molecular weight of 2969.19 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID157243592
Molecular FormulaC163H163F13N20O20
Molecular Weight2969.19 g/mol
Exact Mass2967.21
IUPAC Name5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCN1CCN(Cc2cc(C)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.CN1CCN(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(CN6CCN(CC(F)(F)F)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C33H30F6N4O4.C33H33F3N4O4.C33H36N4O4.C32H31F3N4O4.C32H33FN4O4/c34-32(35,36)17-43-11-9-42(10-12-43)16-19-2-1-18(13-24(19)33(37,38)39)25(44)15-23-29-22-14-20(3-5-26(22)47-30(23)29)46-27-7-8-40-31-21(27)4-6-28(45)41-31;1-2-39-11-13-40(14-12-39)18-20-4-3-19(15-25(20)33(34,35)36)26(41)17-24-30-23-16-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)38-32;1-3-36-10-12-37(13-11-36)19-21-14-20(2)15-22(16-21)27(38)18-26-31-25-17-23(4-6-28(25)41-32(26)31)40-29-8-9-34-33-24(29)5-7-30(39)35-33;1-38-10-12-39(13-11-38)17-19-3-2-18(14-24(19)32(33,34)35)25(40)16-23-29-22-15-20(4-6-26(22)43-30(23)29)42-27-8-9-36-31-21(27)5-7-28(41)37-31;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/h1-3,5,7-8,13-14,23,29-30H,4,6,9-12,15-17H2,(H,40,41,45);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,37,38,42);4,6,8-9,14-17,26,31-32H,3,5,7,10-13,18-19H2,1-2H3,(H,34,35,39);2-4,6,8-9,14-15,23,29-30H,5,7,10-13,16-17H2,1H3,(H,36,37,41);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39)/t23-,29-,30+;24-,30-,31+;26-,31-,32+;23-,29-,30+;24-,30-,31+/m00000/s1
InChIKeyAVMMWQGJEJBLOC-SLINNQHWSA-N
XLogP26.87
TPSA420.00 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002969.19
LogP ≤ 526.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 157243592) is 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCN1CCN(Cc2cc(C)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2F)CC1.CN1CCN(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(CN6CCN(CC(F)(F)F)CC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is AVMMWQGJEJBLOC-SLINNQHWSA-N. The full InChI is InChI=1S/C33H30F6N4O4.C33H33F3N4O4.C33H36N4O4.C32H31F3N4O4.C32H33FN4O4/c34-32(35,36)17-43-11-9-42(10-12-43)16-19-2-1-18(13-24(19)33(37,38)39)25(44)15-23-29-22-14-20(3-5-26(22)47-30(23)29)46-27-7-8-40-31-21(27)4-6-28(45)41-31;1-2-39-11-13-40(14-12-39)18-20-4-3-19(15-25(20)33(34,35)36)26(41)17-24-30-23-16-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)38-32;1-3-36-10-12-37(13-11-36)19-21-14-20(2)15-22(16-21)27(38)18-26-31-25-17-23(4-6-28(25)41-32(26)31)40-29-8-9-34-33-24(29)5-7-30(39)35-33;1-38-10-12-39(13-11-38)17-19-3-2-18(14-24(19)32(33,34)35)25(40)16-23-29-22-15-20(4-6-26(22)43-30(23)29)42-27-8-9-36-31-21(27)5-7-28(41)37-31;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/h1-3,5,7-8,13-14,23,29-30H,4,6,9-12,15-17H2,(H,40,41,45);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,37,38,42);4,6,8-9,14-17,26,31-32H,3,5,7,10-13,18-19H2,1-2H3,(H,34,35,39);2-4,6,8-9,14-15,23,29-30H,5,7,10-13,16-17H2,1H3,(H,36,37,41);3-5,7,9-10,15-16,24,30-31H,2,6,8,11-14,17-18H2,1H3,(H,34,35,39)/t23-,29-,30+;24-,30-,31+;26-,31-,32+;23-,29-,30+;24-,30-,31+/m00000/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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 2969.19 g/mol, XLogP of 26.87, 39 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-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-[(4-ethylpiperazin-1-yl)methyl]-5-methylphenyl]-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-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;5-[[(1S,1aR,6bR)-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;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethyl]-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 157243592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).