(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene

C107H106F5N27O5 — CID 159742949

IUPAC(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
SMILESC=C1NCCOc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/3C22H22FN5O.C21H21FN6O.C20H19FN6O/c1-13-12-29-19-4-3-16(23)9-18(19)22-10-15(22)5-7-27(22)20-6-8-28-21(26-20)17(11-24-28)14(2)25-13;2*1-13-11-24-14(2)17-12-25-28-8-6-20(26-21(17)28)27-7-5-15-10-22(15,27)18-9-16(23)3-4-19(18)29-13;1-12-9-23-13(2)16-11-25-28-6-4-18(26-19(16)28)27-5-3-14-8-21(14,27)17-7-15(22)10-24-20(17)29-12;1-12-15-11-24-27-6-3-17(25-18(15)27)26-5-2-13-9-20(13,26)16-8-14(21)10-23-19(16)28-7-4-22-12/h3-4,6,8-9,11,13,15,25H,2,5,7,10,12H2,1H3;2*3-4,6,8-9,12-13,15,24H,2,5,7,10-11H2,1H3;4,6-7,10-12,14,23H,2-3,5,8-9H2,1H3;3,6,8,10-11,13,22H,1-2,4-5,7,9H2/t13-,15-,22+;13-,15+,22-;13-,15-,22+;12-,14+,21-;13-,20+/m01010/s1
InChIKeyNCRNAMIYVJHKIK-SYUNZZAHSA-N
MW1945.20 g/mol
LogP15.08
Rot. Bonds

About (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene

(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene (PubChem CID 159742949) has the molecular formula C107H106F5N27O5 and a molecular weight of 1945.20 g/mol. Its IUPAC name is (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene.

Molecular Properties

Compound Name(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
PubChem CID159742949
Molecular FormulaC107H106F5N27O5
Molecular Weight1945.20 g/mol
Exact Mass1943.88
IUPAC Name(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
SMILESC=C1NCCOc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2
InChIInChI=1S/3C22H22FN5O.C21H21FN6O.C20H19FN6O/c1-13-12-29-19-4-3-16(23)9-18(19)22-10-15(22)5-7-27(22)20-6-8-28-21(26-20)17(11-24-28)14(2)25-13;2*1-13-11-24-14(2)17-12-25-28-8-6-20(26-21(17)28)27-7-5-15-10-22(15,27)18-9-16(23)3-4-19(18)29-13;1-12-9-23-13(2)16-11-25-28-6-4-18(26-19(16)28)27-5-3-14-8-21(14,27)17-7-15(22)10-24-20(17)29-12;1-12-15-11-24-27-6-3-17(25-18(15)27)26-5-2-13-9-20(13,26)16-8-14(21)10-23-19(16)28-7-4-22-12/h3-4,6,8-9,11,13,15,25H,2,5,7,10,12H2,1H3;2*3-4,6,8-9,12-13,15,24H,2,5,7,10-11H2,1H3;4,6-7,10-12,14,23H,2-3,5,8-9H2,1H3;3,6,8,10-11,13,22H,1-2,4-5,7,9H2/t13-,15-,22+;13-,15+,22-;13-,15-,22+;12-,14+,21-;13-,20+/m01010/s1
InChIKeyNCRNAMIYVJHKIK-SYUNZZAHSA-N
XLogP15.08
TPSA299.23 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.20
LogP ≤ 515.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene with MolForge

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Related Compounds

(5S,7R,15R)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553803
(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553862
(5S,7R)-10-fluoro-16,16-dimethyl-19-methylidene-14-oxa-2,12,18,22,23,26-hexazahexacyclo[18.5.2.02,7.05,7.08,13.023,27]heptacosa-1(26),8(13),9,11,20(27),21,24-heptaene
CID 159884617
(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
CID 158866360
(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[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-3,1'-cyclopropane]
CID 159624684
6-fluoro-12-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-heptaene
CID 145224737
(3S,7R,17S)-12,14-difluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12,14-difluoro-18-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12-fluoro-18-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene
CID 165025437
(11S)-5-chloro-6-fluoro-11-methyl-14-methylidene-2-propan-2-yl-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 161439309
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 146530179
2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 139496084
10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
CID 139552558
(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 158327248

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The IUPAC name of (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene (CID 159742949) is (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene.
What is the SMILES notation for (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The canonical SMILES for (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene is C=C1NCCOc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ccc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.
What is the InChIKey of (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
The InChIKey is NCRNAMIYVJHKIK-SYUNZZAHSA-N. The full InChI is InChI=1S/3C22H22FN5O.C21H21FN6O.C20H19FN6O/c1-13-12-29-19-4-3-16(23)9-18(19)22-10-15(22)5-7-27(22)20-6-8-28-21(26-20)17(11-24-28)14(2)25-13;2*1-13-11-24-14(2)17-12-25-28-8-6-20(26-21(17)28)27-7-5-15-10-22(15,27)18-9-16(23)3-4-19(18)29-13;1-12-9-23-13(2)16-11-25-28-6-4-18(26-19(16)28)27-5-3-14-8-21(14,27)17-7-15(22)10-24-20(17)29-12;1-12-15-11-24-27-6-3-17(25-18(15)27)26-5-2-13-9-20(13,26)16-8-14(21)10-23-19(16)28-7-4-22-12/h3-4,6,8-9,11,13,15,25H,2,5,7,10,12H2,1H3;2*3-4,6,8-9,12-13,15,24H,2,5,7,10-11H2,1H3;4,6-7,10-12,14,23H,2-3,5,8-9H2,1H3;3,6,8,10-11,13,22H,1-2,4-5,7,9H2/t13-,15-,22+;13-,15+,22-;13-,15-,22+;12-,14+,21-;13-,20+/m01010/s1.
What are the key properties of (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene?
(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene has a molecular weight of 1945.20 g/mol, XLogP of 15.08, 0 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene is sourced from PubChem (CID 159742949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).