(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane

C104H110F5N25O5 — CID 157067639

IUPAC(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
SMILESC.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2OC2CCN1CC2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCN1C2
InChIInChI=1S/3C21H22FN5O.2C20H20FN5O.CH4/c1-13-17-11-15(22)3-4-19(17)28-16-5-8-26(9-6-16)14(2)18-12-23-27-10-7-20(24-13)25-21(18)27;2*1-13-17-10-15(22)5-6-19(17)28-16-4-3-8-26(12-16)14(2)18-11-23-27-9-7-20(24-13)25-21(18)27;2*1-12-16-9-14(21)3-4-18(16)27-15-5-7-25(11-15)13(2)17-10-22-26-8-6-19(23-12)24-20(17)26;/h3-4,7,10-13,16H,2,5-6,8-9H2,1H3,(H,24,25);2*5-7,9-11,13,16H,2-4,8,12H2,1H3,(H,24,25);2*3-4,6,8-10,12,15H,2,5,7,11H2,1H3,(H,23,24);1H4/t13-;13-,16+;13-,16-;12-,15+;12-,15-;/m11111./s1
InChIKeyACBGXGJFNNFURJ-RNSRASHQSA-N
MW1885.18 g/mol
LogP19.20
Rot. Bonds

About (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane

(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane (PubChem CID 157067639) has the molecular formula C104H110F5N25O5 and a molecular weight of 1885.18 g/mol. Its IUPAC name is (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane.

Molecular Properties

Compound Name(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
PubChem CID157067639
Molecular FormulaC104H110F5N25O5
Molecular Weight1885.18 g/mol
Exact Mass1883.90
IUPAC Name(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
SMILESC.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2OC2CCN1CC2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCN1C2
InChIInChI=1S/3C21H22FN5O.2C20H20FN5O.CH4/c1-13-17-11-15(22)3-4-19(17)28-16-5-8-26(9-6-16)14(2)18-12-23-27-10-7-20(24-13)25-21(18)27;2*1-13-17-10-15(22)5-6-19(17)28-16-4-3-8-26(12-16)14(2)18-11-23-27-9-7-20(24-13)25-21(18)27;2*1-12-16-9-14(21)3-4-18(16)27-15-5-7-25(11-15)13(2)17-10-22-26-8-6-19(23-12)24-20(17)26;/h3-4,7,10-13,16H,2,5-6,8-9H2,1H3,(H,24,25);2*5-7,9-11,13,16H,2-4,8,12H2,1H3,(H,24,25);2*3-4,6,8-10,12,15H,2,5,7,11H2,1H3,(H,23,24);1H4/t13-;13-,16+;13-,16-;12-,15+;12-,15-;/m11111./s1
InChIKeyACBGXGJFNNFURJ-RNSRASHQSA-N
XLogP19.20
TPSA273.45 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.18
LogP ≤ 519.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane with MolForge

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Related Compounds

N-[(1S)-1-(2-iodophenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784100
N-[(1S)-1-(2-iodophenyl)ethyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-piperidin-3-yloxy-8-propan-2-yl-N-[(1S)-1-[2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784102
N-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784594
N-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-piperidin-3-yloxy-8-propan-2-yl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89784596
1,2-Bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(2-morpholin-4-ylethoxy)phenyl]hydrazine
CID 89924563
1,2-Bis[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]hydrazine
CID 89924641
N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 91276859
4-[3-[4-[(2-fluoro-6-methoxyphenyl)methyl]morpholin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209446
(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene
CID 137291131
(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene
CID 137291135
(3R,11S)-6-fluoro-3-methyl-14-methylidene-11-(pyrrolidin-1-ylmethyl)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291138

Frequently Asked Questions

What is the IUPAC name of (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane?
The IUPAC name of (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane (CID 157067639) is (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane.
What is the SMILES notation for (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane?
The canonical SMILES for (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane is C.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2OC2CCN1CC2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@@H]2CCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCCN1C2.C=C1c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O[C@H]2CCN1C2.
What is the InChIKey of (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane?
The InChIKey is ACBGXGJFNNFURJ-RNSRASHQSA-N. The full InChI is InChI=1S/3C21H22FN5O.2C20H20FN5O.CH4/c1-13-17-11-15(22)3-4-19(17)28-16-5-8-26(9-6-16)14(2)18-12-23-27-10-7-20(24-13)25-21(18)27;2*1-13-17-10-15(22)5-6-19(17)28-16-4-3-8-26(12-16)14(2)18-11-23-27-9-7-20(24-13)25-21(18)27;2*1-12-16-9-14(21)3-4-18(16)27-15-5-7-25(11-15)13(2)17-10-22-26-8-6-19(23-12)24-20(17)26;/h3-4,7,10-13,16H,2,5-6,8-9H2,1H3,(H,24,25);2*5-7,9-11,13,16H,2-4,8,12H2,1H3,(H,24,25);2*3-4,6,8-10,12,15H,2,5,7,11H2,1H3,(H,23,24);1H4/t13-;13-,16+;13-,16-;12-,15+;12-,15-;/m11111./s1.
What are the key properties of (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane?
(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane has a molecular weight of 1885.18 g/mol, XLogP of 19.20, 0 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane is sourced from PubChem (CID 157067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).