(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one

C114H114F6N36O11 — CID 159168005

IUPAC(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one
SMILESO=C1CCCOc2ncc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2C2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1
InChIInChI=1S/5C19H19FN6O2.C19H19FN6O/c2*20-12-9-13-15-3-1-6-25(15)16-5-7-26-18(24-16)14(11-22-26)23-17(27)4-2-8-28-19(13)21-10-12;3*20-11-6-13-14(21-8-11)2-1-3-18(28)23-15-9-22-26-5-4-17(24-19(15)26)25-10-12(27)7-16(13)25;20-12-9-13-14(21-10-12)3-1-5-18(27)23-15-11-22-26-8-6-17(24-19(15)26)25-7-2-4-16(13)25/h2*5,7,9-11,15H,1-4,6,8H2,(H,23,27);3*4-6,8-9,12,16,27H,1-3,7,10H2,(H,23,28);6,8-11,16H,1-5,7H2,(H,23,27)/t15-;;12-,16?;12-,16+;12-,16-;16-/m1.1110/s1
InChIKeyKLHZLSHRJAFYRM-SZZFRJKASA-N
MW2278.39 g/mol
LogP13.86
Rot. Bonds

About (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one

(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one (PubChem CID 159168005) has the molecular formula C114H114F6N36O11 and a molecular weight of 2278.39 g/mol. Its IUPAC name is (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one.

Molecular Properties

Compound Name(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one
PubChem CID159168005
Molecular FormulaC114H114F6N36O11
Molecular Weight2278.39 g/mol
Exact Mass2276.94
IUPAC Name(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one
SMILESO=C1CCCOc2ncc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2C2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1
InChIInChI=1S/5C19H19FN6O2.C19H19FN6O/c2*20-12-9-13-15-3-1-6-25(15)16-5-7-26-18(24-16)14(11-22-26)23-17(27)4-2-8-28-19(13)21-10-12;3*20-11-6-13-14(21-8-11)2-1-3-18(28)23-15-9-22-26-5-4-17(24-19(15)26)25-10-12(27)7-16(13)25;20-12-9-13-14(21-10-12)3-1-5-18(27)23-15-11-22-26-8-6-17(24-19(15)26)25-7-2-4-16(13)25/h2*5,7,9-11,15H,1-4,6,8H2,(H,23,27);3*4-6,8-9,12,16,27H,1-3,7,10H2,(H,23,28);6,8-11,16H,1-5,7H2,(H,23,27)/t15-;;12-,16?;12-,16+;12-,16-;16-/m1.1110/s1
InChIKeyKLHZLSHRJAFYRM-SZZFRJKASA-N
XLogP13.86
TPSA531.67 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002278.39
LogP ≤ 513.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Analyze (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one with MolForge

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Related Compounds

(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082079
(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-25-[[(3R,13S)-8-fluoro-3-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082104
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
CID 157205339
CID 157205339
CID 157209221
CID 157209221
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157572711
N-[2-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]ethyl]cyclopropanecarboxamide;N-[3-[[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]-2-methylpropanamide;N-[3-[[5-[3-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]cyclopropanecarboxamide;N-[3-[[5-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]oxy]propyl]cyclopropanecarboxamide
CID 157597360
3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 157661670
1-[6-(dimethylamino)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-2-piperidin-3-ylethanone;6-(2-hydroxyethylamino)-1-methyl-N-phenylpyrazolo[5,4-b]pyridine-3-carboxamide;2-methyl-6-[methyl(2-methylpropyl)amino]-N-pyridin-3-ylpyrazolo[3,4-b]pyridine-3-carboxamide;1-(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-3-yl)-2-piperidin-3-ylethanone;1-(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridin-3-ylethanone;2-phenyl-1-(6-propan-2-yloxy-2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone;1-(6-propan-2-yloxy-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridin-4-ylethanone;tris(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
CID 157874743
acetic acid;N-[[6-(azepan-1-yl)-1-methylpyrazolo[3,4-b]pyridin-3-yl]methyl]-1-phenylmethanamine;N-cyclohexyl-1-methyl-5-piperidin-1-ylpyrazolo[5,4-b]pyridine-3-carboxamide;2-methyl-N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)benzamide;1-methyl-6-[(2-phenylphenyl)methoxy]-N-[1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-3-carboxamide;hexakis(2,2,2-trifluoroacetic acid);hydrochloride
CID 157929419
N-(cyclohexylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(1-methylpiperidin-4-yl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157936275
CID 157999341
CID 157999341

Frequently Asked Questions

What is the IUPAC name of (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one?
The IUPAC name of (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one (CID 159168005) is (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one.
What is the SMILES notation for (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one?
The canonical SMILES for (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one is O=C1CCCOc2ncc(F)cc2C2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2C2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.O=C1CCCc2ncc(F)cc2[C@H]2C[C@@H](O)CN2c2ccn3ncc(c3n2)N1.
What is the InChIKey of (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one?
The InChIKey is KLHZLSHRJAFYRM-SZZFRJKASA-N. The full InChI is InChI=1S/5C19H19FN6O2.C19H19FN6O/c2*20-12-9-13-15-3-1-6-25(15)16-5-7-26-18(24-16)14(11-22-26)23-17(27)4-2-8-28-19(13)21-10-12;3*20-11-6-13-14(21-8-11)2-1-3-18(28)23-15-9-22-26-5-4-17(24-19(15)26)25-10-12(27)7-16(13)25;20-12-9-13-14(21-10-12)3-1-5-18(27)23-15-11-22-26-8-6-17(24-19(15)26)25-7-2-4-16(13)25/h2*5,7,9-11,15H,1-4,6,8H2,(H,23,27);3*4-6,8-9,12,16,27H,1-3,7,10H2,(H,23,28);6,8-11,16H,1-5,7H2,(H,23,27)/t15-;;12-,16?;12-,16+;12-,16-;16-/m1.1110/s1.
What are the key properties of (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one?
(6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one has a molecular weight of 2278.39 g/mol, XLogP of 13.86, 0 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-fluoro-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6S)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R,6R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(4R)-9-fluoro-4-hydroxy-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R)-9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one;9-fluoro-13-oxa-2,11,18,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one is sourced from PubChem (CID 159168005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).