(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)

C97H103F8N13O9S4 — CID 163730920

About (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)

(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene) (PubChem CID 163730920) has the molecular formula C97H103F8N13O9S4 and a molecular weight of 1875.22 g/mol. Its IUPAC name is (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene).

Molecular Properties

• Compound Name: (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)
• PubChem CID: 163730920
• Molecular Formula: C97H103F8N13O9S4
• Molecular Weight: 1875.22 g/mol
• Exact Mass: 1873.68
• IUPAC Name: (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)
• SMILES: CSCc1cc2nc(c1)OC(C)CCCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.CSCc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.CSCc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.[H]N=S(C)(=O)Cc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2
• InChI: InChI=1S/C25H27F2N3O2S.C24H26F2N4O3S.2C24H25F2N3O2S/c1-16-6-4-3-5-9-31-22-12-18(7-8-20(22)26)19-13-23(28-14-21(19)27)29-24-10-17(15-33-2)11-25(30-24)32-16;1-15-5-3-4-8-32-21-11-17(6-7-19(21)25)18-12-22(28-13-20(18)26)29-23-9-16(14-34(2,27)31)10-24(30-23)33-15;2*1-15-5-3-4-8-30-21-11-17(6-7-19(21)25)18-12-22(27-13-20(18)26)28-23-9-16(14-32-2)10-24(29-23)31-15/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H,28,29,30);6-7,9-13,15,27H,3-5,8,14H2,1-2H3,(H,28,29,30);2*6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,27,28,29)
• InChIKey: KZLQGGVOJKGLNY-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 266.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.22
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)?

The IUPAC name of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene) (CID 163730920) is (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene).

What is the SMILES notation for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)?

The canonical SMILES for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene) is CSCc1cc2nc(c1)OC(C)CCCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.CSCc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.CSCc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.[H]N=S(C)(=O)Cc1cc2nc(c1)OC(C)CCCCOc1cc(ccc1F)-c1cc(ncc1F)N2.

What is the InChIKey of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)?

The InChIKey is KZLQGGVOJKGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2S.C24H26F2N4O3S.2C24H25F2N3O2S/c1-16-6-4-3-5-9-31-22-12-18(7-8-20(22)26)19-13-23(28-14-21(19)27)29-24-10-17(15-33-2)11-25(30-24)32-16;1-15-5-3-4-8-32-21-11-17(6-7-19(21)25)18-12-22(28-13-20(18)26)29-23-9-16(14-34(2,27)31)10-24(30-23)33-15;2*1-15-5-3-4-8-30-21-11-17(6-7-19(21)25)18-12-22(27-13-20(18)26)28-23-9-16(14-32-2)10-24(29-23)31-15/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H,28,29,30);6-7,9-13,15,27H,3-5,8,14H2,1-2H3,(H,28,29,30);2*6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,27,28,29).

What are the key properties of (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)?

(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene) has a molecular weight of 1875.22 g/mol, XLogP of 25.14, 8 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene) is sourced from PubChem (CID 163730920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).