(20R)-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;3-ethyl-10,16-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;methane

C48H47FN12O2 — CID 164981704

About (20R)-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;3-ethyl-10,16-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;methane

(20R)-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;3-ethyl-10,16-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;methane (PubChem CID 164981704) has the molecular formula C48H47FN12O2 and a molecular weight of 842.98 g/mol. Its IUPAC name is (20R)-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;3-ethyl-10,16-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;methane.

Molecular Properties

• Compound Name: (20R)-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;3-ethyl-10,16-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;methane
• PubChem CID: 164981704
• Molecular Formula: C48H47FN12O2
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.39
• IUPAC Name: (20R)-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;3-ethyl-10,16-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;methane
• SMILES: C.CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cc(F)cnc1-2
• InChI: InChI=1S/C24H19FN6O.C23H24N6O.CH4/c1-13-3-4-18-19(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;1-4-29-22-15(11-26-29)8-17-12-28(3)27-21(17)19-6-5-14(2)7-18(19)13-30-20-9-16(22)10-25-23(20)24;/h3-7,9-10,12,14H,11H2,1-2H3,(H2,27,29);5-7,9-12H,4,8,13H2,1-3H3,(H2,24,25);1H4/t14-;;/m1../s1
• InChIKey: FOXFXTZPRQWYTD-FMOMHUKBSA-N
• XLogP: 8.79
• TPSA: 186.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (20R)-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;3-ethyl-10,16-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;methane?

The IUPAC name of (20R)-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;3-ethyl-10,16-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;methane (CID 164981704) is (20R)-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;3-ethyl-10,16-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;methane.

What is the SMILES notation for (20R)-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;3-ethyl-10,16-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;methane?

The canonical SMILES for (20R)-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;3-ethyl-10,16-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;methane is C.CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1nn(C)cc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1cc(F)cnc1-2.

What is the InChIKey of (20R)-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;3-ethyl-10,16-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;methane?

The InChIKey is FOXFXTZPRQWYTD-FMOMHUKBSA-N. The full InChI is InChI=1S/C24H19FN6O.C23H24N6O.CH4/c1-13-3-4-18-19(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;1-4-29-22-15(11-26-29)8-17-12-28(3)27-21(17)19-6-5-14(2)7-18(19)13-30-20-9-16(22)10-25-23(20)24;/h3-7,9-10,12,14H,11H2,1-2H3,(H2,27,29);5-7,9-12H,4,8,13H2,1-3H3,(H2,24,25);1H4/t14-;;/m1../s1.

What are the key properties of (20R)-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;3-ethyl-10,16-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;methane?

(20R)-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;3-ethyl-10,16-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;methane has a molecular weight of 842.98 g/mol, XLogP of 8.79, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (20R)-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;3-ethyl-10,16-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;methane is sourced from PubChem (CID 164981704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).