21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one

C71H74F3N19O6S2 — CID 158395125

About 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one

21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one (PubChem CID 158395125) has the molecular formula C71H74F3N19O6S2 and a molecular weight of 1410.63 g/mol. Its IUPAC name is 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one.

Molecular Properties

• Compound Name: 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one
• PubChem CID: 158395125
• Molecular Formula: C71H74F3N19O6S2
• Molecular Weight: 1410.63 g/mol
• Exact Mass: 1409.55
• IUPAC Name: 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one
• SMILES: CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ccc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)c1cncc(c1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCNC(=O)CSc1ccc(cn1)O3
• InChI: InChI=1S/C25H27FN6O2S.C24H25FN6O2.C22H22FN7O2S/c1-27-19-12-15(26)11-18-21-23-28-10-6-4-2-3-5-7-16(33)14-35-20-9-8-17(13-29-20)34-25(31-23)32-24(21)30-22(18)19;1-26-18-11-15(25)10-17-20-22-28-8-6-4-2-3-5-7-19(32)14-9-16(13-27-12-14)33-24(30-22)31-23(20)29-21(17)18;1-24-15-9-12(23)8-14-18-20-26-7-3-2-6-25-16(31)11-33-17-5-4-13(10-27-17)32-22(29-20)30-21(18)28-19(14)15/h8-9,11-13,27H,2-7,10,14H2,1H3,(H2,28,30,31,32);9-13,26H,2-8H2,1H3,(H2,28,29,30,31);4-5,8-10,24H,2-3,6-7,11H2,1H3,(H,25,31)(H2,26,28,29,30)
• InChIKey: GXLLXDOJSAVVHL-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 326.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.63
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?

The IUPAC name of 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one (CID 158395125) is 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one.

What is the SMILES notation for 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?

The canonical SMILES for 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one is CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ccc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)c1cncc(c1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCNC(=O)CSc1ccc(cn1)O3.

What is the InChIKey of 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?

The InChIKey is GXLLXDOJSAVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S.C24H25FN6O2.C22H22FN7O2S/c1-27-19-12-15(26)11-18-21-23-28-10-6-4-2-3-5-7-16(33)14-35-20-9-8-17(13-29-20)34-25(31-23)32-24(21)30-22(18)19;1-26-18-11-15(25)10-17-20-22-28-8-6-4-2-3-5-7-19(32)14-9-16(13-27-12-14)33-24(30-22)31-23(20)29-21(17)18;1-24-15-9-12(23)8-14-18-20-26-7-3-2-6-25-16(31)11-33-17-5-4-13(10-27-17)32-22(29-20)30-21(18)28-19(14)15/h8-9,11-13,27H,2-7,10,14H2,1H3,(H2,28,30,31,32);9-13,26H,2-8H2,1H3,(H2,28,29,30,31);4-5,8-10,24H,2-3,6-7,11H2,1H3,(H,25,31)(H2,26,28,29,30).

What are the key properties of 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one?

21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one has a molecular weight of 1410.63 g/mol, XLogP of 15.23, 3 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 21-fluoro-23-(methylamino)-2-oxa-5,16,25,27,28-pentazapentacyclo[15.10.1.13,7.018,26.019,24]nonacosa-1(27),3,5,7(29),17(28),18(26),19(24),20,22-nonaen-8-one;10-fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,29-hexazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(26),3,5(13),7(12),8,10,14(29),24,27-nonaen-21-one;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,31-pentazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(28),3,5(13),7(12),8,10,14(31),26,29-nonaen-23-one is sourced from PubChem (CID 158395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).