(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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

C98H109F5N30O5 — CID 159662592

IUPAC(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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
SMILESC=C1NC[C@@H](CC)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CN2CCCC2)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CNC)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@H](C)Nc2ccn3ncc1c3n2
InChIInChI=1S/C23H27FN6O.C20H23FN6O.C19H21FN6O.2C18H19FN6O/c1-15-20-13-26-30-10-7-22(28-23(20)30)27-16(2)19-11-17(24)5-6-21(19)31-18(12-25-15)14-29-8-3-4-9-29;1-12-17-11-24-27-7-6-19(26-20(17)27)25-13(2)16-8-14(21)4-5-18(16)28-15(9-22-3)10-23-12;1-4-14-9-21-11(2)16-10-23-26-6-5-17(25-18(16)26)24-12(3)15-7-13(20)8-22-19(15)27-14;2*1-10-7-20-11(2)15-9-22-25-5-4-16(24-17(15)25)23-12(3)14-6-13(19)8-21-18(14)26-10/h5-7,10-11,13,16,18,25H,1,3-4,8-9,12,14H2,2H3,(H,27,28);4-8,11,13,15,22-23H,1,9-10H2,2-3H3,(H,25,26);5-8,10,12,14,21H,2,4,9H2,1,3H3,(H,24,25);2*4-6,8-10,12,20H,2,7H2,1,3H3,(H,23,24)/t16-,18+;13-,15-;12-,14-;10-,12+;10-,12-/m11100/s1
InChIKeyMSZSTKOMOVSNAS-DSKFJAGDSA-N
MW1882.14 g/mol
LogP14.76
Rot. Bonds5

About (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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

(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 (PubChem CID 159662592) has the molecular formula C98H109F5N30O5 and a molecular weight of 1882.14 g/mol. Its IUPAC name is (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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.

Molecular Properties

Compound Name(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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
PubChem CID159662592
Molecular FormulaC98H109F5N30O5
Molecular Weight1882.14 g/mol
Exact Mass1880.91
IUPAC Name(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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
SMILESC=C1NC[C@@H](CC)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CN2CCCC2)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CNC)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@H](C)Nc2ccn3ncc1c3n2
InChIInChI=1S/C23H27FN6O.C20H23FN6O.C19H21FN6O.2C18H19FN6O/c1-15-20-13-26-30-10-7-22(28-23(20)30)27-16(2)19-11-17(24)5-6-21(19)31-18(12-25-15)14-29-8-3-4-9-29;1-12-17-11-24-27-7-6-19(26-20(17)27)25-13(2)16-8-14(21)4-5-18(16)28-15(9-22-3)10-23-12;1-4-14-9-21-11(2)16-10-23-26-6-5-17(25-18(16)26)24-12(3)15-7-13(20)8-22-19(15)27-14;2*1-10-7-20-11(2)15-9-22-25-5-4-16(24-17(15)25)23-12(3)14-6-13(19)8-21-18(14)26-10/h5-7,10-11,13,16,18,25H,1,3-4,8-9,12,14H2,2H3,(H,27,28);4-8,11,13,15,22-23H,1,9-10H2,2-3H3,(H,25,26);5-8,10,12,14,21H,2,4,9H2,1,3H3,(H,24,25);2*4-6,8-10,12,20H,2,7H2,1,3H3,(H,23,24)/t16-,18+;13-,15-;12-,14-;10-,12+;10-,12-/m11100/s1
InChIKeyMSZSTKOMOVSNAS-DSKFJAGDSA-N
XLogP14.76
TPSA371.34 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds5
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.14
LogP ≤ 514.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Analyze (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 with MolForge

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Related Compounds

US11834453, Example 313
CID 167318882
3-(3-Fluorophenyl)-4-[3-(6-piperidin-4-yloxy-2-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 58335720
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
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N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-7-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-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89785199
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
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Frequently Asked Questions

What is the IUPAC name of (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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?
The IUPAC name of (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 159662592) is (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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.
What is the SMILES notation for (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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?
The canonical SMILES for (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 is C=C1NC[C@@H](CC)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CN2CCCC2)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](CNC)Oc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2[C@H](C)Nc2ccn3ncc1c3n2.
What is the InChIKey of (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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?
The InChIKey is MSZSTKOMOVSNAS-DSKFJAGDSA-N. The full InChI is InChI=1S/C23H27FN6O.C20H23FN6O.C19H21FN6O.2C18H19FN6O/c1-15-20-13-26-30-10-7-22(28-23(20)30)27-16(2)19-11-17(24)5-6-21(19)31-18(12-25-15)14-29-8-3-4-9-29;1-12-17-11-24-27-7-6-19(26-20(17)27)25-13(2)16-8-14(21)4-5-18(16)28-15(9-22-3)10-23-12;1-4-14-9-21-11(2)16-10-23-26-6-5-17(25-18(16)26)24-12(3)15-7-13(20)8-22-19(15)27-14;2*1-10-7-20-11(2)15-9-22-25-5-4-16(24-17(15)25)23-12(3)14-6-13(19)8-21-18(14)26-10/h5-7,10-11,13,16,18,25H,1,3-4,8-9,12,14H2,2H3,(H,27,28);4-8,11,13,15,22-23H,1,9-10H2,2-3H3,(H,25,26);5-8,10,12,14,21H,2,4,9H2,1,3H3,(H,24,25);2*4-6,8-10,12,20H,2,7H2,1,3H3,(H,23,24)/t16-,18+;13-,15-;12-,14-;10-,12+;10-,12-/m11100/s1.
What are the key properties of (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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?
(3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 has a molecular weight of 1882.14 g/mol, XLogP of 14.76, 5 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-11-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3S,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;(3R,11S)-6-fluoro-3,11-dimethyl-14-methylidene-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene;1-[(3R,11R)-6-fluoro-3-methyl-14-methylidene-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-heptaen-11-yl]-N-methylmethanamine;(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 is sourced from PubChem (CID 159662592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).