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

C139H124F4N10O20 — CID 158225189

IUPAC5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1ccccc1CCC(=O)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccc(C(F)(F)F)cc1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccccc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
InChIInChI=1S/C28H23F3N2O4.3C28H26N2O4.C27H23FN2O4/c29-28(30,31)16-4-1-15(2-5-16)3-6-17(34)13-21-25-20-14-18(7-9-22(20)37-26(21)25)36-23-11-12-32-27-19(23)8-10-24(35)33-27;2*1-16-3-2-4-17(13-16)5-6-18(31)14-22-26-21-15-19(7-9-23(21)34-27(22)26)33-24-11-12-29-28-20(24)8-10-25(32)30-28;1-16-4-2-3-5-17(16)6-7-18(31)14-22-26-21-15-19(8-10-23(21)34-27(22)26)33-24-12-13-29-28-20(24)9-11-25(32)30-28;28-21-4-2-1-3-15(21)5-6-16(31)13-20-25-19-14-17(7-9-22(19)34-26(20)25)33-23-11-12-29-27-18(23)8-10-24(32)30-27/h1-2,4-5,7,9,11-12,14,21,25-26H,3,6,8,10,13H2,(H,32,33,35);2*2-4,7,9,11-13,15,22,26-27H,5-6,8,10,14H2,1H3,(H,29,30,32);2-5,8,10,12-13,15,22,26-27H,6-7,9,11,14H2,1H3,(H,29,30,32);1-4,7,9,11-12,14,20,25-26H,5-6,8,10,13H2,(H,29,30,32)/t21-,25-,26+;3*22-,26-,27+;20-,25-,26+/m00000/s1
InChIKeyGDSBVLXGIIQOFR-MOWIZWEOSA-N
MW2330.56 g/mol
LogP26.21
Rot. Bonds35

About 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,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-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 158225189) has the molecular formula C139H124F4N10O20 and a molecular weight of 2330.56 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID158225189
Molecular FormulaC139H124F4N10O20
Molecular Weight2330.56 g/mol
Exact Mass2328.89
IUPAC Name5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1ccccc1CCC(=O)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccc(C(F)(F)F)cc1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccccc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
InChIInChI=1S/C28H23F3N2O4.3C28H26N2O4.C27H23FN2O4/c29-28(30,31)16-4-1-15(2-5-16)3-6-17(34)13-21-25-20-14-18(7-9-22(20)37-26(21)25)36-23-11-12-32-27-19(23)8-10-24(35)33-27;2*1-16-3-2-4-17(13-16)5-6-18(31)14-22-26-21-15-19(7-9-23(21)34-27(22)26)33-24-11-12-29-28-20(24)8-10-25(32)30-28;1-16-4-2-3-5-17(16)6-7-18(31)14-22-26-21-15-19(8-10-23(21)34-27(22)26)33-24-12-13-29-28-20(24)9-11-25(32)30-28;28-21-4-2-1-3-15(21)5-6-16(31)13-20-25-19-14-17(7-9-22(19)34-26(20)25)33-23-11-12-29-27-18(23)8-10-24(32)30-27/h1-2,4-5,7,9,11-12,14,21,25-26H,3,6,8,10,13H2,(H,32,33,35);2*2-4,7,9,11-13,15,22,26-27H,5-6,8,10,14H2,1H3,(H,29,30,32);2-5,8,10,12-13,15,22,26-27H,6-7,9,11,14H2,1H3,(H,29,30,32);1-4,7,9,11-12,14,20,25-26H,5-6,8,10,13H2,(H,29,30,32)/t21-,25-,26+;3*22-,26-,27+;20-,25-,26+/m00000/s1
InChIKeyGDSBVLXGIIQOFR-MOWIZWEOSA-N
XLogP26.21
TPSA387.60 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.56
LogP ≤ 526.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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

N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide
CID 123748868
4-[(4-ethylpiperazin-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 123897581
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;formamide;1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 144764236
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methanamine;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
CID 144764267
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde;methanamine
CID 144764295
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144764340
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 144764347
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144764358
5-[[(6bR)-1-[[[3-(1-aminocyclopropyl)-5-(trifluoromethyl)phenyl]methylamino]methyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 144764381
1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 146383171
5-[[(1S,1aR,6bR)-1-[3-[4-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
CID 147013986
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
CID 147047887

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 158225189) is 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1cccc(CCC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)c1.Cc1ccccc1CCC(=O)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccc(C(F)(F)F)cc1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CCc1ccccc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is GDSBVLXGIIQOFR-MOWIZWEOSA-N. The full InChI is InChI=1S/C28H23F3N2O4.3C28H26N2O4.C27H23FN2O4/c29-28(30,31)16-4-1-15(2-5-16)3-6-17(34)13-21-25-20-14-18(7-9-22(20)37-26(21)25)36-23-11-12-32-27-19(23)8-10-24(35)33-27;2*1-16-3-2-4-17(13-16)5-6-18(31)14-22-26-21-15-19(7-9-23(21)34-27(22)26)33-24-11-12-29-28-20(24)8-10-25(32)30-28;1-16-4-2-3-5-17(16)6-7-18(31)14-22-26-21-15-19(8-10-23(21)34-27(22)26)33-24-12-13-29-28-20(24)9-11-25(32)30-28;28-21-4-2-1-3-15(21)5-6-16(31)13-20-25-19-14-17(7-9-22(19)34-26(20)25)33-23-11-12-29-27-18(23)8-10-24(32)30-27/h1-2,4-5,7,9,11-12,14,21,25-26H,3,6,8,10,13H2,(H,32,33,35);2*2-4,7,9,11-13,15,22,26-27H,5-6,8,10,14H2,1H3,(H,29,30,32);2-5,8,10,12-13,15,22,26-27H,6-7,9,11,14H2,1H3,(H,29,30,32);1-4,7,9,11-12,14,20,25-26H,5-6,8,10,13H2,(H,29,30,32)/t21-,25-,26+;3*22-,26-,27+;20-,25-,26+/m00000/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1a,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-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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 2330.56 g/mol, XLogP of 26.21, 35 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[4-(2-fluorophenyl)-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-[4-(2-methylphenyl)-2-oxobutyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[4-(3-methylphenyl)-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-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-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 158225189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).