1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C229H236F9N37O38S2 — CID 158146560

IUPAC1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(COC)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc(COC)c4)CC3)cc21.COCc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1.C[C@H]1COc2c(N3CCC(Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCC(n4cccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCCN(c4cnccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C34H34FN5O5S.C33H34FN5O5S.C26H28FN3O4.2C25H28FN3O4.C22H22FN5O4.C22H21FN4O4.C21H20FN5O4.C21H21FN4O4/c35-29-17-27-31(40(24-7-8-24)21-28(33(27)41)34(42)43)18-32(29)39-15-13-38(14-16-39)20-22-5-9-25(10-6-22)46(44,45)37-12-11-23-19-36-30-4-2-1-3-26(23)30;1-2-38-21-27(33(41)42)32(40)26-17-28(34)31(18-30(26)38)39-15-13-37(14-16-39)20-22-7-9-24(10-8-22)45(43,44)36-12-11-23-19-35-29-6-4-3-5-25(23)29;1-34-16-18-4-2-3-17(11-18)14-28-7-9-29(10-8-28)24-13-23-20(12-22(24)27)25(31)21(26(32)33)15-30(23)19-5-6-19;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-10-8-27(9-11-29)14-17-4-6-18(7-5-17)16-33-2;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-9-7-27(8-10-29)14-17-5-4-6-18(11-17)16-33-2;1-13-12-32-21-18-14(20(29)15(22(30)31)11-28(13)18)9-16(23)19(21)27-6-2-5-26(7-8-27)17-10-24-3-4-25-17;1-13-12-31-21-18-14(20(28)15(22(29)30)11-27(13)18)10-16(23)19(21)26-8-6-25(7-9-26)17-4-2-3-5-24-17;1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21;1-12-11-30-20-17-14(19(27)15(21(28)29)10-25(12)17)9-16(22)18(20)24-7-3-13(4-8-24)26-6-2-5-23-26/h1-6,9-10,17-19,21,24,36-37H,7-8,11-16,20H2,(H,42,43);3-10,17-19,21,35-36H,2,11-16,20H2,1H3,(H,41,42);2-4,11-13,15,19H,5-10,14,16H2,1H3,(H,32,33);4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,31,32);4-6,11-13,15H,3,7-10,14,16H2,1-2H3,(H,31,32);3-4,9-11,13H,2,5-8,12H2,1H3,(H,30,31);2-5,10-11,13H,6-9,12H2,1H3,(H,29,30);2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25);2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H,28,29)/t;;;;;2*13-;11-,12?;12-/m.....0000/s1
InChIKeyFUOXXUSHWPDKPN-UOGUNTCXSA-N
MW4349.74 g/mol
LogP28.89
Rot. Bonds54

About 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 158146560) has the molecular formula C229H236F9N37O38S2 and a molecular weight of 4349.74 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID158146560
Molecular FormulaC229H236F9N37O38S2
Molecular Weight4349.74 g/mol
Exact Mass4346.70
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(COC)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc(COC)c4)CC3)cc21.COCc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1.C[C@H]1COc2c(N3CCC(Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCC(n4cccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCCN(c4cnccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C34H34FN5O5S.C33H34FN5O5S.C26H28FN3O4.2C25H28FN3O4.C22H22FN5O4.C22H21FN4O4.C21H20FN5O4.C21H21FN4O4/c35-29-17-27-31(40(24-7-8-24)21-28(33(27)41)34(42)43)18-32(29)39-15-13-38(14-16-39)20-22-5-9-25(10-6-22)46(44,45)37-12-11-23-19-36-30-4-2-1-3-26(23)30;1-2-38-21-27(33(41)42)32(40)26-17-28(34)31(18-30(26)38)39-15-13-37(14-16-39)20-22-7-9-24(10-8-22)45(43,44)36-12-11-23-19-35-29-6-4-3-5-25(23)29;1-34-16-18-4-2-3-17(11-18)14-28-7-9-29(10-8-28)24-13-23-20(12-22(24)27)25(31)21(26(32)33)15-30(23)19-5-6-19;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-10-8-27(9-11-29)14-17-4-6-18(7-5-17)16-33-2;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-9-7-27(8-10-29)14-17-5-4-6-18(11-17)16-33-2;1-13-12-32-21-18-14(20(29)15(22(30)31)11-28(13)18)9-16(23)19(21)27-6-2-5-26(7-8-27)17-10-24-3-4-25-17;1-13-12-31-21-18-14(20(28)15(22(29)30)11-27(13)18)10-16(23)19(21)26-8-6-25(7-9-26)17-4-2-3-5-24-17;1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21;1-12-11-30-20-17-14(19(27)15(21(28)29)10-25(12)17)9-16(22)18(20)24-7-3-13(4-8-24)26-6-2-5-23-26/h1-6,9-10,17-19,21,24,36-37H,7-8,11-16,20H2,(H,42,43);3-10,17-19,21,35-36H,2,11-16,20H2,1H3,(H,41,42);2-4,11-13,15,19H,5-10,14,16H2,1H3,(H,32,33);4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,31,32);4-6,11-13,15H,3,7-10,14,16H2,1-2H3,(H,31,32);3-4,9-11,13H,2,5-8,12H2,1H3,(H,30,31);2-5,10-11,13H,6-9,12H2,1H3,(H,29,30);2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25);2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H,28,29)/t;;;;;2*13-;11-,12?;12-/m.....0000/s1
InChIKeyFUOXXUSHWPDKPN-UOGUNTCXSA-N
XLogP28.89
TPSA868.37 Ų
H-Bond Donors14
H-Bond Acceptors62
Rotatable Bonds54
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004349.74
LogP ≤ 528.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1062

Analyze 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid 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 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 158146560) is 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(COC)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc(COC)c4)CC3)cc21.COCc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1.C[C@H]1COc2c(N3CCC(Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCC(n4cccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCCN(c4cnccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is FUOXXUSHWPDKPN-UOGUNTCXSA-N. The full InChI is InChI=1S/C34H34FN5O5S.C33H34FN5O5S.C26H28FN3O4.2C25H28FN3O4.C22H22FN5O4.C22H21FN4O4.C21H20FN5O4.C21H21FN4O4/c35-29-17-27-31(40(24-7-8-24)21-28(33(27)41)34(42)43)18-32(29)39-15-13-38(14-16-39)20-22-5-9-25(10-6-22)46(44,45)37-12-11-23-19-36-30-4-2-1-3-26(23)30;1-2-38-21-27(33(41)42)32(40)26-17-28(34)31(18-30(26)38)39-15-13-37(14-16-39)20-22-7-9-24(10-8-22)45(43,44)36-12-11-23-19-35-29-6-4-3-5-25(23)29;1-34-16-18-4-2-3-17(11-18)14-28-7-9-29(10-8-28)24-13-23-20(12-22(24)27)25(31)21(26(32)33)15-30(23)19-5-6-19;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-10-8-27(9-11-29)14-17-4-6-18(7-5-17)16-33-2;1-3-28-15-20(25(31)32)24(30)19-12-21(26)23(13-22(19)28)29-9-7-27(8-10-29)14-17-5-4-6-18(11-17)16-33-2;1-13-12-32-21-18-14(20(29)15(22(30)31)11-28(13)18)9-16(23)19(21)27-6-2-5-26(7-8-27)17-10-24-3-4-25-17;1-13-12-31-21-18-14(20(28)15(22(29)30)11-27(13)18)10-16(23)19(21)26-8-6-25(7-9-26)17-4-2-3-5-24-17;1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21;1-12-11-30-20-17-14(19(27)15(21(28)29)10-25(12)17)9-16(22)18(20)24-7-3-13(4-8-24)26-6-2-5-23-26/h1-6,9-10,17-19,21,24,36-37H,7-8,11-16,20H2,(H,42,43);3-10,17-19,21,35-36H,2,11-16,20H2,1H3,(H,41,42);2-4,11-13,15,19H,5-10,14,16H2,1H3,(H,32,33);4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,31,32);4-6,11-13,15H,3,7-10,14,16H2,1-2H3,(H,31,32);3-4,9-11,13H,2,5-8,12H2,1H3,(H,30,31);2-5,10-11,13H,6-9,12H2,1H3,(H,29,30);2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25);2,5-6,9-10,12-13H,3-4,7-8,11H2,1H3,(H,28,29)/t;;;;;2*13-;11-,12?;12-/m.....0000/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 4349.74 g/mol, XLogP of 28.89, 54 rotatable bonds, 14 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[3-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-7-[4-[[4-(methoxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazol-1-ylpiperidin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 158146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).