3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene

C123H140F6N40O2 — CID 158438776

About 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene

3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene (PubChem CID 158438776) has the molecular formula C123H140F6N40O2 and a molecular weight of 2324.74 g/mol. Its IUPAC name is 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene.

Molecular Properties

• Compound Name: 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene
• PubChem CID: 158438776
• Molecular Formula: C123H140F6N40O2
• Molecular Weight: 2324.74 g/mol
• Exact Mass: 2323.20
• IUPAC Name: 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene
• SMILES: CN1CCNCCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.CN1CCNCCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.CN1CCNCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCCNCCO2.Fc1ccc2cc1-c1cnc3ccc(nn13)NCCCNCCN2.Fc1ccc2cc1-c1cnc3ccc(nn13)NCCNCCCN2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCCNCCO2
• InChI: InChI=1S/2C18H21FN6.C18H20FN5O.C18H21N5O.3C17H19FN6/c2*1-24-10-8-20-6-2-7-21-13-3-4-16(19)14(11-13)15-12-22-25-9-5-17(24)23-18(15)25;19-16-4-3-13-11-14(16)15-12-22-24-9-5-17(23-18(15)24)21-7-2-1-6-20-8-10-25-13;1-13-3-4-14-11-15(13)16-12-21-23-9-5-17(22-18(16)23)20-7-2-6-19-8-10-24-14;1-23-9-7-19-5-6-20-12-2-3-15(18)13(10-12)14-11-21-24-8-4-16(23)22-17(14)24;18-14-3-2-12-10-13(14)15-11-22-17-5-4-16(23-24(15)17)21-7-1-6-19-8-9-20-12;18-14-3-2-12-10-13(14)15-11-22-17-5-4-16(23-24(15)17)21-9-8-19-6-1-7-20-12/h2*3-5,9,11-12,20-21H,2,6-8,10H2,1H3;3-5,9,11-12,20H,1-2,6-8,10H2,(H,21,23);3-5,9,11-12,19H,2,6-8,10H2,1H3,(H,20,22);2-4,8,10-11,19-20H,5-7,9H2,1H3;2*2-5,10-11,19-20H,1,6-9H2,(H,21,23)
• InChIKey: HCODBXABVAPYFF-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 431.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2324.74
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene?

The IUPAC name of 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene (CID 158438776) is 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene.

What is the SMILES notation for 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene?

The canonical SMILES for 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene is CN1CCNCCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.CN1CCNCCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.CN1CCNCCNc2ccc(F)c(c2)-c2cnn3ccc1nc23.Cc1ccc2cc1-c1cnn3ccc(nc13)NCCCNCCO2.Fc1ccc2cc1-c1cnc3ccc(nn13)NCCCNCCN2.Fc1ccc2cc1-c1cnc3ccc(nn13)NCCNCCCN2.Fc1ccc2cc1-c1cnn3ccc(nc13)NCCCCNCCO2.

What is the InChIKey of 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene?

The InChIKey is HCODBXABVAPYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21FN6.C18H20FN5O.C18H21N5O.3C17H19FN6/c2*1-24-10-8-20-6-2-7-21-13-3-4-16(19)14(11-13)15-12-22-25-9-5-17(24)23-18(15)25;19-16-4-3-13-11-14(16)15-12-22-24-9-5-17(23-18(15)24)21-7-2-1-6-20-8-10-25-13;1-13-3-4-14-11-15(13)16-12-21-23-9-5-17(22-18(16)23)20-7-2-6-19-8-10-24-14;1-23-9-7-19-5-6-20-12-2-3-15(18)13(10-12)14-11-21-24-8-4-16(23)22-17(14)24;18-14-3-2-12-10-13(14)15-11-22-17-5-4-16(23-24(15)17)21-7-1-6-19-8-9-20-12;18-14-3-2-12-10-13(14)15-11-22-17-5-4-16(23-24(15)17)21-9-8-19-6-1-7-20-12/h2*3-5,9,11-12,20-21H,2,6-8,10H2,1H3;3-5,9,11-12,20H,1-2,6-8,10H2,(H,21,23);3-5,9,11-12,19H,2,6-8,10H2,1H3,(H,20,22);2-4,8,10-11,19-20H,5-7,9H2,1H3;2*2-5,10-11,19-20H,1,6-9H2,(H,21,23).

What are the key properties of 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene?

3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene has a molecular weight of 2324.74 g/mol, XLogP of 16.64, 0 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7,10,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-7,11,14,19,21,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18-heptaene;3-fluoro-13-methyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene;bis(3-fluoro-14-methyl-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene);3-fluoro-7-oxa-10,15,19,20,23-pentazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene;3-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene is sourced from PubChem (CID 158438776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).