23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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

C99H96F5N25O4 — CID 165003005

About 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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

23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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 (PubChem CID 165003005) has the molecular formula C99H96F5N25O4 and a molecular weight of 1795.02 g/mol. Its IUPAC name is 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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.

Molecular Properties

• Compound Name: 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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
• PubChem CID: 165003005
• Molecular Formula: C99H96F5N25O4
• Molecular Weight: 1795.02 g/mol
• Exact Mass: 1793.80
• IUPAC Name: 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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
• SMILES: CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C(F)F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C1CCC1)Cn1ccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2
• InChI: InChI=1S/C25H24F3N7O.C25H26N6O.C25H22N6O.C24H24F2N6O/c1-13-3-6-20-18(7-13)14(2)36-21-8-16(11-30-24(21)29)23-19(31-33-34(23)12-15-4-5-15)9-17-10-22(25(26,27)28)32-35(17)20;1-15-6-7-20-21(10-15)16(2)32-22-11-17(12-28-24(22)26)23-18(14-30-9-8-27-25(20)30)13-29-31(23)19-4-3-5-19;1-14-6-7-18-19(9-14)15(2)32-22-11-17(13-29-25(22)27)23-20(30-31(3)21(23)12-26)10-16-5-4-8-28-24(16)18;1-4-31-22-15(11-29-31)8-17-12-32(24(25)26)30-21(17)18-6-5-13(2)7-19(18)14(3)33-20-9-16(22)10-28-23(20)27/h3,6-8,10-11,14-15H,4-5,9,12H2,1-2H3,(H2,29,30);6-13,16,19H,3-5,14H2,1-2H3,(H2,26,28);4-9,11,13,15H,10H2,1-3H3,(H2,27,29);5-7,9-12,14,24H,4,8H2,1-3H3,(H2,27,28)
• InChIKey: INQDEDDBSVDITL-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 366.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 5
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.02
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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?

The IUPAC name of 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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 (CID 165003005) is 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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.

What is the SMILES notation for 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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?

The canonical SMILES for 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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 is CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1nn(C(F)F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(cnn1C1CCC1)Cn1ccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)Cc1cccnc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(nnn1CC1CC1)Cc1cc(C(F)(F)F)nn1-2.

What is the InChIKey of 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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?

The InChIKey is INQDEDDBSVDITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O.C25H26N6O.C25H22N6O.C24H24F2N6O/c1-13-3-6-20-18(7-13)14(2)36-21-8-16(11-30-24(21)29)23-19(31-33-34(23)12-15-4-5-15)9-17-10-22(25(26,27)28)32-35(17)20;1-15-6-7-20-21(10-15)16(2)32-22-11-17(12-28-24(22)26)23-18(14-30-9-8-27-25(20)30)13-29-31(23)19-4-3-5-19;1-14-6-7-18-19(9-14)15(2)32-22-11-17(13-29-25(22)27)23-20(30-31(3)21(23)12-26)10-16-5-4-8-28-24(16)18;1-4-31-22-15(11-29-31)8-17-12-32(24(25)26)30-21(17)18-6-5-13(2)7-19(18)14(3)33-20-9-16(22)10-28-23(20)27/h3,6-8,10-11,14-15H,4-5,9,12H2,1-2H3,(H2,29,30);6-13,16,19H,3-5,14H2,1-2H3,(H2,26,28);4-9,11,13,15H,10H2,1-3H3,(H2,27,29);5-7,9-12,14,24H,4,8H2,1-3H3,(H2,27,28).

What are the key properties of 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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?

23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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 has a molecular weight of 1795.02 g/mol, XLogP of 19.32, 5 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 23-amino-4,17,20-trimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile;3-cyclobutyl-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-(cyclopropylmethyl)-16,19-dimethyl-10-(trifluoromethyl)-20-oxa-3,4,5,11,12,23-hexazapentacyclo[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;10-(difluoromethyl)-3-ethyl-16,19-dimethyl-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 is sourced from PubChem (CID 165003005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).