7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C144H180F8N20O24 — CID 157480894

IUPAC7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)C(C)C3)c(F)c21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)nc21.COc1c(N2C[C@@H]3CCCN(C(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.C[C@H]1COc2c(C(C)(C)C)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H32FN3O4.C21H27F2N3O3.C21H26FN3O4.C21H26FN3O3.C20H26FN3O3.C19H25FN4O3.C17H18FNO4/c1-25(2,3)29-9-5-6-14-11-27(13-19(14)29)21-18(26)10-16-20(23(21)33-4)28(15-7-8-15)12-17(22(16)30)24(31)32;1-6-24-11-14(20(28)29)19(27)13-9-15(22)18(16(23)17(13)24)25-7-8-26(12(2)10-25)21(3,4)5;1-12-11-29-19-16-13(18(26)14(20(27)28)10-25(12)16)9-15(22)17(19)23-5-7-24(8-6-23)21(2,3)4;1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13;1-5-22-12-14(19(26)27)18(25)13-10-15(21)17(11-16(13)22)23-6-8-24(9-7-23)20(2,3)4;1-5-22-11-13(18(26)27)15(25)12-10-14(20)17(21-16(12)22)23-6-8-24(9-7-23)19(2,3)4;1-8-7-23-15-12(17(2,3)4)11(18)5-9-13(15)19(8)6-10(14(9)20)16(21)22/h10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,31,32);9,11-12H,6-8,10H2,1-5H3,(H,28,29);9-10,12H,5-8,11H2,1-4H3,(H,27,28);10-13H,4-9H2,1-3H3,(H,27,28);10-12H,5-9H2,1-4H3,(H,26,27);10-11H,5-9H2,1-4H3,(H,26,27);5-6,8H,7H2,1-4H3,(H,21,22)/t14-,19+;;12-;;;;8-/m0.0...0/s1
InChIKeyBWDLKDYFDJMOPE-FRDAFYQNSA-N
MW2727.12 g/mol
LogP21.04
Rot. Bonds19

About 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 157480894) has the molecular formula C144H180F8N20O24 and a molecular weight of 2727.12 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID157480894
Molecular FormulaC144H180F8N20O24
Molecular Weight2727.12 g/mol
Exact Mass2725.34
IUPAC Name7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)C(C)C3)c(F)c21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)nc21.COc1c(N2C[C@@H]3CCCN(C(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.C[C@H]1COc2c(C(C)(C)C)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C25H32FN3O4.C21H27F2N3O3.C21H26FN3O4.C21H26FN3O3.C20H26FN3O3.C19H25FN4O3.C17H18FNO4/c1-25(2,3)29-9-5-6-14-11-27(13-19(14)29)21-18(26)10-16-20(23(21)33-4)28(15-7-8-15)12-17(22(16)30)24(31)32;1-6-24-11-14(20(28)29)19(27)13-9-15(22)18(16(23)17(13)24)25-7-8-26(12(2)10-25)21(3,4)5;1-12-11-29-19-16-13(18(26)14(20(27)28)10-25(12)16)9-15(22)17(19)23-5-7-24(8-6-23)21(2,3)4;1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13;1-5-22-12-14(19(26)27)18(25)13-10-15(21)17(11-16(13)22)23-6-8-24(9-7-23)20(2,3)4;1-5-22-11-13(18(26)27)15(25)12-10-14(20)17(21-16(12)22)23-6-8-24(9-7-23)19(2,3)4;1-8-7-23-15-12(17(2,3)4)11(18)5-9-13(15)19(8)6-10(14(9)20)16(21)22/h10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,31,32);9,11-12H,6-8,10H2,1-5H3,(H,28,29);9-10,12H,5-8,11H2,1-4H3,(H,27,28);10-13H,4-9H2,1-3H3,(H,27,28);10-12H,5-9H2,1-4H3,(H,26,27);10-11H,5-9H2,1-4H3,(H,26,27);5-6,8H,7H2,1-4H3,(H,21,22)/t14-,19+;;12-;;;;8-/m0.0...0/s1
InChIKeyBWDLKDYFDJMOPE-FRDAFYQNSA-N
XLogP21.04
TPSA494.56 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds19
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002727.12
LogP ≤ 521.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 161010320
7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 170904456
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 175310543
7-[(4aS,7aS)-1-[[4-(hydroxymethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 137352892
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771587
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
7-[(4aS,7aS)-1-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845513
6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67802207

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 157480894) is 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-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 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)C(C)C3)c(F)c21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)cc21.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C)CC3)nc21.COc1c(N2C[C@@H]3CCCN(C(C)(C)C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.C[C@H]1COc2c(C(C)(C)C)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is BWDLKDYFDJMOPE-FRDAFYQNSA-N. The full InChI is InChI=1S/C25H32FN3O4.C21H27F2N3O3.C21H26FN3O4.C21H26FN3O3.C20H26FN3O3.C19H25FN4O3.C17H18FNO4/c1-25(2,3)29-9-5-6-14-11-27(13-19(14)29)21-18(26)10-16-20(23(21)33-4)28(15-7-8-15)12-17(22(16)30)24(31)32;1-6-24-11-14(20(28)29)19(27)13-9-15(22)18(16(23)17(13)24)25-7-8-26(12(2)10-25)21(3,4)5;1-12-11-29-19-16-13(18(26)14(20(27)28)10-25(12)16)9-15(22)17(19)23-5-7-24(8-6-23)21(2,3)4;1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13;1-5-22-12-14(19(26)27)18(25)13-10-15(21)17(11-16(13)22)23-6-8-24(9-7-23)20(2,3)4;1-5-22-11-13(18(26)27)15(25)12-10-14(20)17(21-16(12)22)23-6-8-24(9-7-23)19(2,3)4;1-8-7-23-15-12(17(2,3)4)11(18)5-9-13(15)19(8)6-10(14(9)20)16(21)22/h10,12,14-15,19H,5-9,11,13H2,1-4H3,(H,31,32);9,11-12H,6-8,10H2,1-5H3,(H,28,29);9-10,12H,5-8,11H2,1-4H3,(H,27,28);10-13H,4-9H2,1-3H3,(H,27,28);10-12H,5-9H2,1-4H3,(H,26,27);10-11H,5-9H2,1-4H3,(H,26,27);5-6,8H,7H2,1-4H3,(H,21,22)/t14-,19+;;12-;;;;8-/m0.0...0/s1.
What are the key properties of 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 2727.12 g/mol, XLogP of 21.04, 19 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1-tert-butyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;(2S)-6-tert-butyl-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-(4-tert-butyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(4-tert-butylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-6-(4-tert-butylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 157480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).