(20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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

C99H88F2N24O5 — CID 164958636

About (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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

(20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 164958636) has the molecular formula C99H88F2N24O5 and a molecular weight of 1731.95 g/mol. Its IUPAC name is (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 Name: (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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: 164958636
• Molecular Formula: C99H88F2N24O5
• Molecular Weight: 1731.95 g/mol
• Exact Mass: 1730.73
• IUPAC Name: (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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
• SMILES: CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1c(ccnc1C#N)C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1ccc(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cncc(F)c1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(cnn1C1COC1)Cc1c(F)cnn1-2
• InChI: InChI=1S/C26H24N6O.C25H22N6O.C24H23FN6O2.C24H19FN6O/c1-4-32-25-18(14-31-32)10-17-7-8-29-22(12-27)24(17)20-6-5-15(2)9-21(20)16(3)33-23-11-19(25)13-30-26(23)28;1-14-4-7-19-20(8-14)16(3)32-22-9-18(11-28-25(22)27)24-21(10-26)29-13-31(24)12-17-6-5-15(2)30-23(17)19;1-13-3-4-20-18(5-13)14(2)33-22-7-16(8-27-24(22)26)23-15(6-21-19(25)10-29-31(20)21)9-28-30(23)17-11-32-12-17;1-13-3-4-17-18(5-13)14(2)32-21-6-15(9-29-24(21)27)23-20(7-26)30-12-31(23)11-16-8-28-10-19(25)22(16)17/h5-9,11,13-14,16H,4,10H2,1-3H3,(H2,28,30);4-9,11,13,16H,12H2,1-3H3,(H2,27,28);3-5,7-10,14,17H,6,11-12H2,1-2H3,(H2,26,27);3-6,8-10,12,14H,11H2,1-2H3,(H2,27,29)/t2*16-;2*14-/m1111/s1
• InChIKey: BNEBHLKHGUDPFJ-HVTJCIAHSA-N
• XLogP: 17.60
• TPSA: 400.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 2
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.95
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 164958636) is (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1c(ccnc1C#N)C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1ccc(C)nc1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cncc(F)c1-2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(cnn1C1COC1)Cc1c(F)cnn1-2.

What is the InChIKey of (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 BNEBHLKHGUDPFJ-HVTJCIAHSA-N. The full InChI is InChI=1S/C26H24N6O.C25H22N6O.C24H23FN6O2.C24H19FN6O/c1-4-32-25-18(14-31-32)10-17-7-8-29-22(12-27)24(17)20-6-5-15(2)9-21(20)16(3)33-23-11-19(25)13-30-26(23)28;1-14-4-7-19-20(8-14)16(3)32-22-9-18(11-28-25(22)27)24-21(10-26)29-13-31(24)12-17-6-5-15(2)30-23(17)19;1-13-3-4-20-18(5-13)14(2)33-22-7-16(8-27-24(22)26)23-15(6-21-19(25)10-29-31(20)21)9-28-30(23)17-11-32-12-17;1-13-3-4-17-18(5-13)14(2)32-21-6-15(9-29-24(21)27)23-20(7-26)30-12-31(23)11-16-8-28-10-19(25)22(16)17/h5-9,11,13-14,16H,4,10H2,1-3H3,(H2,28,30);4-9,11,13,16H,12H2,1-3H3,(H2,27,28);3-5,7-10,14,17H,6,11-12H2,1-2H3,(H2,26,27);3-6,8-10,12,14H,11H2,1-2H3,(H2,27,29)/t2*16-;2*14-/m1111/s1.

What are the key properties of (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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?

(20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 1731.95 g/mol, XLogP of 17.60, 2 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (20R)-23-amino-3-ethyl-17,20-dimethyl-21-oxa-3,4,11,24-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-12-carbonitrile;(20R)-23-amino-12-fluoro-17,20-dimethyl-21-oxa-4,6,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-23-amino-11,17,20-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;(19R)-9-fluoro-16,19-dimethyl-3-(oxetan-3-yl)-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 164958636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).