23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C122H117F7N30O5 — CID 165094472

IUPAC23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncc(F)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nccn1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C#N)nn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC(F)F)Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C28H26N6O.C24H21F5N6O.C24H23FN6O.C23H23FN6O.C23H24N6O/c1-16-5-8-21-22(10-16)17(2)35-25-12-20(14-32-28(25)30)27-23(11-19-4-3-9-31-26(19)21)24(13-29)33-34(27)15-18-6-7-18;1-12-3-4-18-17(5-12)13(2)36-19-7-15(9-31-23(19)30)22-14(10-32-34(22)11-21(25)26)6-16-8-20(24(27,28)29)33-35(16)18;1-4-20-23-15-9-21(24(26)28-10-15)32-14(3)19-7-13(2)5-6-18(19)22-16(8-17(25)11-27-22)12-31(23)30-29-20;1-4-29-22-15(12-27-29)8-17-10-21(24)28-30(17)19-6-5-13(2)7-18(19)14(3)31-20-9-16(22)11-26-23(20)25;1-4-29-21-16-10-20(22(24)26-11-16)30-15(3)19-9-14(2)5-6-18(19)23-25-7-8-28(23)13-17(21)12-27-29/h3-5,8-10,12,14,17-18H,6-7,11,15H2,1-2H3,(H2,30,32);3-5,7-10,13,21H,6,11H2,1-2H3,(H2,30,31);5-11,14H,4,12H2,1-3H3,(H2,26,28);5-7,9-12,14H,4,8H2,1-3H3,(H2,25,26);5-12,15H,4,13H2,1-3H3,(H2,24,26)
InChIKeyXGLFGIALKHFSJB-UHFFFAOYSA-N
MW2216.47 g/mol
LogP23.51
Rot. Bonds7

About 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165094472) has the molecular formula C122H117F7N30O5 and a molecular weight of 2216.47 g/mol. Its IUPAC name is 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
PubChem CID165094472
Molecular FormulaC122H117F7N30O5
Molecular Weight2216.47 g/mol
Exact Mass2214.97
IUPAC Name23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncc(F)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nccn1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C#N)nn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC(F)F)Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C28H26N6O.C24H21F5N6O.C24H23FN6O.C23H23FN6O.C23H24N6O/c1-16-5-8-21-22(10-16)17(2)35-25-12-20(14-32-28(25)30)27-23(11-19-4-3-9-31-26(19)21)24(13-29)33-34(27)15-18-6-7-18;1-12-3-4-18-17(5-12)13(2)36-19-7-15(9-31-23(19)30)22-14(10-32-34(22)11-21(25)26)6-16-8-20(24(27,28)29)33-35(16)18;1-4-20-23-15-9-21(24(26)28-10-15)32-14(3)19-7-13(2)5-6-18(19)22-16(8-17(25)11-27-22)12-31(23)30-29-20;1-4-29-22-15(12-27-29)8-17-10-21(24)28-30(17)19-6-5-13(2)7-18(19)14(3)31-20-9-16(22)11-26-23(20)25;1-4-29-21-16-10-20(22(24)26-11-16)30-15(3)19-9-14(2)5-6-18(19)23-25-7-8-28(23)13-17(21)12-27-29/h3-5,8-10,12,14,17-18H,6-7,11,15H2,1-2H3,(H2,30,32);3-5,7-10,13,21H,6,11H2,1-2H3,(H2,30,31);5-11,14H,4,12H2,1-3H3,(H2,26,28);5-7,9-12,14H,4,8H2,1-3H3,(H2,25,26);5-12,15H,4,13H2,1-3H3,(H2,24,26)
InChIKeyXGLFGIALKHFSJB-UHFFFAOYSA-N
XLogP23.51
TPSA445.72 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds7
Heavy Atoms164
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.47
LogP ≤ 523.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 165094472) is 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is CCc1nnn2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncc(F)cc1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nccn1C2.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C#N)nn1CC1CC1)Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC(F)F)Cc1cc(C(F)(F)F)nn1-2.
What is the InChIKey of 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is XGLFGIALKHFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O.C24H21F5N6O.C24H23FN6O.C23H23FN6O.C23H24N6O/c1-16-5-8-21-22(10-16)17(2)35-25-12-20(14-32-28(25)30)27-23(11-19-4-3-9-31-26(19)21)24(13-29)33-34(27)15-18-6-7-18;1-12-3-4-18-17(5-12)13(2)36-19-7-15(9-31-23(19)30)22-14(10-32-34(22)11-21(25)26)6-16-8-20(24(27,28)29)33-35(16)18;1-4-20-23-15-9-21(24(26)28-10-15)32-14(3)19-7-13(2)5-6-18(19)22-16(8-17(25)11-27-22)12-31(23)30-29-20;1-4-29-22-15(12-27-29)8-17-10-21(24)28-30(17)19-6-5-13(2)7-18(19)14(3)31-20-9-16(22)11-26-23(20)25;1-4-29-21-16-10-20(22(24)26-11-16)30-15(3)19-9-14(2)5-6-18(19)23-25-7-8-28(23)13-17(21)12-27-29/h3-5,8-10,12,14,17-18H,6-7,11,15H2,1-2H3,(H2,30,32);3-5,7-10,13,21H,6,11H2,1-2H3,(H2,30,31);5-11,14H,4,12H2,1-3H3,(H2,26,28);5-7,9-12,14H,4,8H2,1-3H3,(H2,25,26);5-12,15H,4,13H2,1-3H3,(H2,24,26).
What are the key properties of 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?
23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 2216.47 g/mol, XLogP of 23.51, 7 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carbonitrile;3-(2,2-difluoroethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;3-ethyl-16,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-4,5,6,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;3-ethyl-10-fluoro-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165094472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).