About 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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
23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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 (PubChem CID 164994341) has the molecular formula C121H112F6N30O5
and a molecular weight of 2180.42 g/mol. Its IUPAC name is 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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.
Frequently Asked Questions
What is the IUPAC name of 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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?
The IUPAC name of 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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 (CID 164994341) is 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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.
What is the SMILES notation for 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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?
The canonical SMILES for 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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 is CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncc(F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nc(C)n1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C(F)F)cnn1Cc1cc(F)cnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(F)cnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CCF)Cn1ccnc1-2.
What is the InChIKey of 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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?
The InChIKey is HIIUGZYQAAWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C25H22N6O.C24H20F3N5O.C24H23FN6O.C22H22FN7O/c1-14-3-6-20-21(7-14)15(2)34-23-10-18(11-30-26(23)28)25-22(31-32-33(25)13-16-4-5-16)9-17-8-19(27)12-29-24(17)20;1-14-6-7-19-20(9-14)15(2)32-22-10-18(12-29-25(22)27)24-21(11-26)30-16(3)31(24)13-17-5-4-8-28-23(17)19;1-12-3-4-17-18(5-12)13(2)33-20-7-14(8-30-24(20)28)22-19(23(26)27)10-31-32(22)11-15-6-16(25)9-29-21(15)17;1-4-31-23-16-10-21(24(26)28-11-16)32-14(3)19-7-13(2)5-6-18(19)22-15(8-17(25)12-27-22)9-20(23)29-30-31;1-13-3-4-16-17(9-13)14(2)31-19-10-15(11-26-21(19)24)20-18(27-28-30(20)7-5-23)12-29-8-6-25-22(16)29/h3,6-8,10-12,15-16H,4-5,9,13H2,1-2H3,(H2,28,30);4-10,12,15H,13H2,1-3H3,(H2,27,29);3-10,13,23H,11H2,1-2H3,(H2,28,30);5-8,10-12,14H,4,9H2,1-3H3,(H2,26,28);3-4,6,8-11,14H,5,7,12H2,1-2H3,(H2,24,26).
What are the key properties of 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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?
23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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 has a molecular weight of 2180.42 g/mol, XLogP of 23.00, 6 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-5,17,20-trimethyl-21-oxa-4,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-(cyclopropylmethyl)-10-fluoro-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(difluoromethyl)-10-fluoro-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[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-17,20-dimethyl-21-oxa-3,4,5,12,24-pentazapentacyclo[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-undecaen-23-amine;3-(2-fluoroethyl)-16,19-dimethyl-20-oxa-3,4,5,8,11,23-hexazapentacyclo[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 is sourced from PubChem (CID 164994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).