5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C161H157F13N18O21 — CID 158481531

IUPAC5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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(F)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CN(C)[C@@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.CN(C)[C@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCOCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/2C33H33F3N4O4.C32H30F3N3O4.C32H33FN4O4.C31H28F3N3O5/c2*1-39(2)20-10-12-40(17-20)16-19-4-3-18(13-25(19)33(34,35)36)26(41)15-24-30-23-14-21(5-7-27(23)44-31(24)30)43-28-9-11-37-32-22(28)6-8-29(42)38-32;33-32(34,35)24-14-18(4-5-19(24)17-38-12-2-1-3-13-38)25(39)16-23-29-22-15-20(6-8-26(22)42-30(23)29)41-27-10-11-36-31-21(27)7-9-28(40)37-31;1-2-36-9-11-37(12-10-36)18-19-13-20(15-21(33)14-19)26(38)17-25-30-24-16-22(3-5-27(24)41-31(25)30)40-28-7-8-34-32-23(28)4-6-29(39)35-32;32-31(33,34)23-13-17(1-2-18(23)16-37-9-11-40-12-10-37)24(38)15-22-28-21-14-19(3-5-25(21)42-29(22)28)41-26-7-8-35-30-20(26)4-6-27(39)36-30/h2*3-5,7,9,11,13-14,20,24,30-31H,6,8,10,12,15-17H2,1-2H3,(H,37,38,42);4-6,8,10-11,14-15,23,29-30H,1-3,7,9,12-13,16-17H2,(H,36,37,40);3,5,7-8,13-16,25,30-31H,2,4,6,9-12,17-18H2,1H3,(H,34,35,39);1-3,5,7-8,13-14,22,28-29H,4,6,9-12,15-16H2,(H,35,36,39)/t20-,24+,30+,31-;20-,24-,30-,31+;23-,29-,30+;25-,30-,31+;22-,28-,29+/m10000/s1
InChIKeyHHOOSBIAXQDUMU-CLPQTEHOSA-N
MW2927.11 g/mol
LogP27.97
Rot. Bonds38

About 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 158481531) has the molecular formula C161H157F13N18O21 and a molecular weight of 2927.11 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 CID158481531
Molecular FormulaC161H157F13N18O21
Molecular Weight2927.11 g/mol
Exact Mass2925.16
IUPAC Name5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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(F)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CN(C)[C@@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.CN(C)[C@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCOCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/2C33H33F3N4O4.C32H30F3N3O4.C32H33FN4O4.C31H28F3N3O5/c2*1-39(2)20-10-12-40(17-20)16-19-4-3-18(13-25(19)33(34,35)36)26(41)15-24-30-23-14-21(5-7-27(23)44-31(24)30)43-28-9-11-37-32-22(28)6-8-29(42)38-32;33-32(34,35)24-14-18(4-5-19(24)17-38-12-2-1-3-13-38)25(39)16-23-29-22-15-20(6-8-26(22)42-30(23)29)41-27-10-11-36-31-21(27)7-9-28(40)37-31;1-2-36-9-11-37(12-10-36)18-19-13-20(15-21(33)14-19)26(38)17-25-30-24-16-22(3-5-27(24)41-31(25)30)40-28-7-8-34-32-23(28)4-6-29(39)35-32;32-31(33,34)23-13-17(1-2-18(23)16-37-9-11-40-12-10-37)24(38)15-22-28-21-14-19(3-5-25(21)42-29(22)28)41-26-7-8-35-30-20(26)4-6-27(39)36-30/h2*3-5,7,9,11,13-14,20,24,30-31H,6,8,10,12,15-17H2,1-2H3,(H,37,38,42);4-6,8,10-11,14-15,23,29-30H,1-3,7,9,12-13,16-17H2,(H,36,37,40);3,5,7-8,13-16,25,30-31H,2,4,6,9-12,17-18H2,1H3,(H,34,35,39);1-3,5,7-8,13-14,22,28-29H,4,6,9-12,15-16H2,(H,35,36,39)/t20-,24+,30+,31-;20-,24-,30-,31+;23-,29-,30+;25-,30-,31+;22-,28-,29+/m10000/s1
InChIKeyHHOOSBIAXQDUMU-CLPQTEHOSA-N
XLogP27.97
TPSA422.75 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002927.11
LogP ≤ 527.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 158481531) is 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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(F)cc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)c2)CC1.CN(C)[C@@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.CN(C)[C@H]1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCOCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 HHOOSBIAXQDUMU-CLPQTEHOSA-N. The full InChI is InChI=1S/2C33H33F3N4O4.C32H30F3N3O4.C32H33FN4O4.C31H28F3N3O5/c2*1-39(2)20-10-12-40(17-20)16-19-4-3-18(13-25(19)33(34,35)36)26(41)15-24-30-23-14-21(5-7-27(23)44-31(24)30)43-28-9-11-37-32-22(28)6-8-29(42)38-32;33-32(34,35)24-14-18(4-5-19(24)17-38-12-2-1-3-13-38)25(39)16-23-29-22-15-20(6-8-26(22)42-30(23)29)41-27-10-11-36-31-21(27)7-9-28(40)37-31;1-2-36-9-11-37(12-10-36)18-19-13-20(15-21(33)14-19)26(38)17-25-30-24-16-22(3-5-27(24)41-31(25)30)40-28-7-8-34-32-23(28)4-6-29(39)35-32;32-31(33,34)23-13-17(1-2-18(23)16-37-9-11-40-12-10-37)24(38)15-22-28-21-14-19(3-5-25(21)42-29(22)28)41-26-7-8-35-30-20(26)4-6-27(39)36-30/h2*3-5,7,9,11,13-14,20,24,30-31H,6,8,10,12,15-17H2,1-2H3,(H,37,38,42);4-6,8,10-11,14-15,23,29-30H,1-3,7,9,12-13,16-17H2,(H,36,37,40);3,5,7-8,13-16,25,30-31H,2,4,6,9-12,17-18H2,1H3,(H,34,35,39);1-3,5,7-8,13-14,22,28-29H,4,6,9-12,15-16H2,(H,35,36,39)/t20-,24+,30+,31-;20-,24-,30-,31+;23-,29-,30+;25-,30-,31+;22-,28-,29+/m10000/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 2927.11 g/mol, XLogP of 27.97, 38 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-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-[[(3S)-3-(dimethylamino)pyrrolidin-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-[(4-ethylpiperazin-1-yl)methyl]-5-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-[4-(morpholin-4-ylmethyl)-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-(piperidin-1-ylmethyl)-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 158481531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).