23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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

C97H92F3N25O4 — CID 165085666

About 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 165085666) has the molecular formula C97H92F3N25O4 and a molecular weight of 1728.97 g/mol. Its IUPAC name is 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 Name: 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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: 165085666
• Molecular Formula: C97H92F3N25O4
• Molecular Weight: 1728.97 g/mol
• Exact Mass: 1727.77
• IUPAC Name: 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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
• SMILES: CCn1ncc2c1-c1ccc(C)cc1C(C)Oc1cc(cnc1N)-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1ccnn1-2
• InChI: InChI=1S/C26H25F3N6O.C24H26N6O.C24H20N6O.C23H21N7O/c1-14-3-6-21-20(7-14)15(2)36-22-9-18(11-31-25(22)30)24-17(12-32-34(24)13-16-4-5-16)8-19-10-23(26(27,28)29)33-35(19)21;1-5-30-23-17(13-28-30)9-16-12-27-29(4)22(16)18-10-21(24(25)26-11-18)31-15(3)20-8-14(2)6-7-19(20)23;1-14-5-6-18-19(8-14)15(2)31-21-9-17(11-28-24(21)26)23-20(10-25)29-13-30(23)12-16-4-3-7-27-22(16)18;1-13-4-5-19-17(8-13)14(2)31-21-9-15(12-26-23(21)25)22-18(28-29(3)20(22)11-24)10-16-6-7-27-30(16)19/h3,6-7,9-12,15-16H,4-5,8,13H2,1-2H3,(H2,30,31);6-8,10-13,15H,5,9H2,1-4H3,(H2,25,26);3-9,11,13,15H,12H2,1-2H3,(H2,26,28);4-9,12,14H,10H2,1-3H3,(H2,25,26)
• InChIKey: VWCUHEBVQSUCJP-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 377.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 3
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.97
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 165085666) is 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 CCn1ncc2c1-c1ccc(C)cc1C(C)Oc1cc(cnc1N)-c1c(cnn1C)C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1ccnn1-2.

What is the InChIKey of 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 VWCUHEBVQSUCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O.C24H26N6O.C24H20N6O.C23H21N7O/c1-14-3-6-21-20(7-14)15(2)36-22-9-18(11-31-25(22)30)24-17(12-32-34(24)13-16-4-5-16)8-19-10-23(26(27,28)29)33-35(19)21;1-5-30-23-17(13-28-30)9-16-12-27-29(4)22(16)18-10-21(24(25)26-11-18)31-15(3)20-8-14(2)6-7-19(20)23;1-14-5-6-18-19(8-14)15(2)31-21-9-17(11-28-24(21)26)23-20(10-25)29-13-30(23)12-16-4-3-7-27-22(16)18;1-13-4-5-19-17(8-13)14(2)31-21-9-15(12-26-23(21)25)22-18(28-29(3)20(22)11-24)10-16-6-7-27-30(16)19/h3,6-7,9-12,15-16H,4-5,8,13H2,1-2H3,(H2,30,31);6-8,10-13,15H,5,9H2,1-4H3,(H2,25,26);3-9,11,13,15H,12H2,1-2H3,(H2,26,28);4-9,12,14H,10H2,1-3H3,(H2,25,26).

What are the key properties of 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 1728.97 g/mol, XLogP of 17.54, 3 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 23-amino-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-4,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile;3-(cyclopropylmethyl)-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;11-ethyl-3,16,19-trimethyl-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 165085666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).