23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine

C122H118F4N30O5S — CID 165082106

IUPAC23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(C(F)(F)F)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cc(F)cnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1scnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C)Cc1cnn(C)c1-2
InChIInChI=1S/C27H30N6O.C25H25F3N6O.C24H19FN6O.C23H20N6OS.C23H24N6O/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-34-22-15-10-20(24(29)30-11-15)35-14(3)18-8-13(2)6-7-17(18)21-16(12-33(4)31-21)9-19(22)23(32-34)25(26,27)28;1-13-3-4-18-19(5-13)14(2)32-21-7-15(9-29-24(21)27)23-20(8-26)30-12-31(23)11-16-6-17(25)10-28-22(16)18;1-12-4-5-15-16(6-12)13(2)30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(15)27-11-31-20;1-13-5-6-18-19(7-13)14(2)30-20-9-17(10-25-23(20)24)21-15(11-26-28(21)3)8-16-12-27-29(4)22(16)18/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,29,30);3-7,9-10,12,14H,11H2,1-2H3,(H2,27,29);4-7,10-11,13H,8H2,1-3H3,(H2,25,26);5-7,9-12,14H,8H2,1-4H3,(H2,24,25)
InChIKeyVHFOPIOBOJWAMG-UHFFFAOYSA-N
MW2192.55 g/mol
LogP22.96
Rot. Bonds3

About 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine

23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165082106) has the molecular formula C122H118F4N30O5S and a molecular weight of 2192.55 g/mol. Its IUPAC name is 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
PubChem CID165082106
Molecular FormulaC122H118F4N30O5S
Molecular Weight2192.55 g/mol
Exact Mass2190.96
IUPAC Name23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nc(C(F)(F)F)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cc(F)cnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1scnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C)Cc1cnn(C)c1-2
InChIInChI=1S/C27H30N6O.C25H25F3N6O.C24H19FN6O.C23H20N6OS.C23H24N6O/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-34-22-15-10-20(24(29)30-11-15)35-14(3)18-8-13(2)6-7-17(18)21-16(12-33(4)31-21)9-19(22)23(32-34)25(26,27)28;1-13-3-4-18-19(5-13)14(2)32-21-7-15(9-29-24(21)27)23-20(8-26)30-12-31(23)11-16-6-17(25)10-28-22(16)18;1-12-4-5-15-16(6-12)13(2)30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(15)27-11-31-20;1-13-5-6-18-19(7-13)14(2)30-20-9-17(10-25-23(20)24)21-15(11-26-28(21)3)8-16-12-27-29(4)22(16)18/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,29,30);3-7,9-10,12,14H,11H2,1-2H3,(H2,27,29);4-7,10-11,13H,8H2,1-3H3,(H2,25,26);5-7,9-12,14H,8H2,1-4H3,(H2,24,25)
InChIKeyVHFOPIOBOJWAMG-UHFFFAOYSA-N
XLogP22.96
TPSA456.62 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds3
Heavy Atoms162
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.55
LogP ≤ 522.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(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-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine (CID 165082106) is 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine is CCn1nc(C(F)(F)F)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cc(F)cnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1scnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C)Cc1cnn(C)c1-2.
What is the InChIKey of 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is VHFOPIOBOJWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O.C25H25F3N6O.C24H19FN6O.C23H20N6OS.C23H24N6O/c1-15-5-8-21-23(9-15)17(3)34-24-11-19(12-29-27(24)28)26-22(10-20-14-32(4)31-25(20)21)16(2)30-33(26)13-18-6-7-18;1-5-34-22-15-10-20(24(29)30-11-15)35-14(3)18-8-13(2)6-7-17(18)21-16(12-33(4)31-21)9-19(22)23(32-34)25(26,27)28;1-13-3-4-18-19(5-13)14(2)32-21-7-15(9-29-24(21)27)23-20(8-26)30-12-31(23)11-16-6-17(25)10-28-22(16)18;1-12-4-5-15-16(6-12)13(2)30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(15)27-11-31-20;1-13-5-6-18-19(7-13)14(2)30-20-9-17(10-25-23(20)24)21-15(11-26-28(21)3)8-16-12-27-29(4)22(16)18/h5,8-9,11-12,14,17-18H,6-7,10,13H2,1-4H3,(H2,28,29);6-8,10-12,14H,5,9H2,1-4H3,(H2,29,30);3-7,9-10,12,14H,11H2,1-2H3,(H2,27,29);4-7,10-11,13H,8H2,1-3H3,(H2,25,26);5-7,9-12,14H,8H2,1-4H3,(H2,24,25).
What are the key properties of 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 2192.55 g/mol, XLogP of 22.96, 3 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-10-fluoro-17,20-dimethyl-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;22-amino-5,16,19-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3-ethyl-10,16,19-trimethyl-5-(trifluoromethyl)-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine;3,11,16,19-tetramethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165082106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).