(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol

C126H133F7N32O14 — CID 157265341

IUPAC(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol
SMILESC=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CO.C=C1N[C@H](C)COc2c(F)cc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.CC[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=O
InChIInChI=1S/2C22H24FN5O2.C21H21F2N5O2.C21H22FN5O3.C20H21FN6O3.C20H21FN6O2/c1-4-17-12-30-20-10-28-21-18(8-24-28)14(3)25-13(2)11-29-19-6-5-16(23)7-15(19)9-27(17)22(20)26-21;1-4-17-12-29-20-11-28-21-18(9-25-28)14(3)24-8-13(2)30-19-6-5-16(23)7-15(19)10-27(17)22(20)26-21;1-11-9-30-19-14(4-15(22)5-17(19)23)7-27-12(2)10-29-18-8-28-20(26-21(18)27)16(6-24-28)13(3)25-11;1-12-6-23-13(2)17-7-24-27-9-19-21(25-20(17)27)26(16(10-28)11-29-19)8-14-5-15(22)3-4-18(14)30-12;1-3-14-10-29-16-8-27-17-15(6-23-27)19(28)24-11(2)9-30-20-12(4-13(21)5-22-20)7-26(14)18(16)25-17;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h5-8,10,13,17,25H,3-4,9,11-12H2,1-2H3;5-7,9,11,13,17,24H,3-4,8,10,12H2,1-2H3;4-6,8,11-12,25H,3,7,9-10H2,1-2H3;3-5,7,9,12,16,23,28H,2,6,8,10-11H2,1H3;4-6,8,11,14H,3,7,9-10H2,1-2H3,(H,24,28);4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t13-,17-;13-,17+;11-,12-;12-,16+;11-,14-;11-,12-/m101011/s1
InChIKeyAXXUALWGMFNPND-QZRNBQOWSA-N
MW2452.65 g/mol
LogP16.22
Rot. Bonds4

About (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol

(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol (PubChem CID 157265341) has the molecular formula C126H133F7N32O14 and a molecular weight of 2452.65 g/mol. Its IUPAC name is (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol.

Molecular Properties

Compound Name(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol
PubChem CID157265341
Molecular FormulaC126H133F7N32O14
Molecular Weight2452.65 g/mol
Exact Mass2451.06
IUPAC Name(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol
SMILESC=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CO.C=C1N[C@H](C)COc2c(F)cc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.CC[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=O
InChIInChI=1S/2C22H24FN5O2.C21H21F2N5O2.C21H22FN5O3.C20H21FN6O3.C20H21FN6O2/c1-4-17-12-30-20-10-28-21-18(8-24-28)14(3)25-13(2)11-29-19-6-5-16(23)7-15(19)9-27(17)22(20)26-21;1-4-17-12-29-20-11-28-21-18(9-25-28)14(3)24-8-13(2)30-19-6-5-16(23)7-15(19)10-27(17)22(20)26-21;1-11-9-30-19-14(4-15(22)5-17(19)23)7-27-12(2)10-29-18-8-28-20(26-21(18)27)16(6-24-28)13(3)25-11;1-12-6-23-13(2)17-7-24-27-9-19-21(25-20(17)27)26(16(10-28)11-29-19)8-14-5-15(22)3-4-18(14)30-12;1-3-14-10-29-16-8-27-17-15(6-23-27)19(28)24-11(2)9-30-20-12(4-13(21)5-22-20)7-26(14)18(16)25-17;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h5-8,10,13,17,25H,3-4,9,11-12H2,1-2H3;5-7,9,11,13,17,24H,3-4,8,10,12H2,1-2H3;4-6,8,11-12,25H,3,7,9-10H2,1-2H3;3-5,7,9,12,16,23,28H,2,6,8,10-11H2,1H3;4-6,8,11,14H,3,7,9-10H2,1-2H3,(H,24,28);4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t13-,17-;13-,17+;11-,12-;12-,16+;11-,14-;11-,12-/m101011/s1
InChIKeyAXXUALWGMFNPND-QZRNBQOWSA-N
XLogP16.22
TPSA446.60 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds4
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002452.65
LogP ≤ 516.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Analyze (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol?
The IUPAC name of (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol (CID 157265341) is (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol.
What is the SMILES notation for (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol?
The canonical SMILES for (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol is C=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1NC[C@H](C)Oc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CO.C=C1N[C@H](C)COc2c(F)cc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ccc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2CC.C=C1N[C@H](C)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.CC[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1OC[C@@H](C)NC4=O.
What is the InChIKey of (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol?
The InChIKey is AXXUALWGMFNPND-QZRNBQOWSA-N. The full InChI is InChI=1S/2C22H24FN5O2.C21H21F2N5O2.C21H22FN5O3.C20H21FN6O3.C20H21FN6O2/c1-4-17-12-30-20-10-28-21-18(8-24-28)14(3)25-13(2)11-29-19-6-5-16(23)7-15(19)9-27(17)22(20)26-21;1-4-17-12-29-20-11-28-21-18(9-25-28)14(3)24-8-13(2)30-19-6-5-16(23)7-15(19)10-27(17)22(20)26-21;1-11-9-30-19-14(4-15(22)5-17(19)23)7-27-12(2)10-29-18-8-28-20(26-21(18)27)16(6-24-28)13(3)25-11;1-12-6-23-13(2)17-7-24-27-9-19-21(25-20(17)27)26(16(10-28)11-29-19)8-14-5-15(22)3-4-18(14)30-12;1-3-14-10-29-16-8-27-17-15(6-23-27)19(28)24-11(2)9-30-20-12(4-13(21)5-22-20)7-26(14)18(16)25-17;1-11-9-29-20-14(4-15(21)5-22-20)7-26-12(2)10-28-17-8-27-18(25-19(17)26)16(6-23-27)13(3)24-11/h5-8,10,13,17,25H,3-4,9,11-12H2,1-2H3;5-7,9,11,13,17,24H,3-4,8,10,12H2,1-2H3;4-6,8,11-12,25H,3,7,9-10H2,1-2H3;3-5,7,9,12,16,23,28H,2,6,8,10-11H2,1H3;4-6,8,11,14H,3,7,9-10H2,1-2H3,(H,24,28);4-6,8,11-12,24H,3,7,9-10H2,1-2H3/t13-,17-;13-,17+;11-,12-;12-,16+;11-,14-;11-,12-/m101011/s1.
What are the key properties of (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol?
(7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol has a molecular weight of 2452.65 g/mol, XLogP of 16.22, 4 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,18R)-11,13-difluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-18-ethyl-13-fluoro-7-methyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,18R)-18-ethyl-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(8S,18R)-18-ethyl-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(7R,18R)-13-fluoro-7,18-dimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;[(8S,18R)-13-fluoro-8-methyl-5-methylidene-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-18-yl]methanol is sourced from PubChem (CID 157265341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).