5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

C31H32FN14O3+ — CID 155701222

About 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one

5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (PubChem CID 155701222) has the molecular formula C31H32FN14O3+ and a molecular weight of 667.69 g/mol. Its IUPAC name is 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.

Molecular Properties

• Compound Name: 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
• PubChem CID: 155701222
• Molecular Formula: C31H32FN14O3+
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.28
• IUPAC Name: 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
• SMILES: CNc1cc2nc3c(cnn13)C(=O)NCCC[n+]1cc(cn1CNc1cc3nc4c(cnn14)C(=O)NCCCOc1ccc(F)cc1N3)N2
• InChI: InChI=1S/C31H31FN14O3/c1-33-26-11-24-39-19-15-43(8-2-6-34-30(47)20-13-37-45(26)28(20)41-24)44(16-19)17-36-27-12-25-40-22-10-18(32)4-5-23(22)49-9-3-7-35-31(48)21-14-38-46(27)29(21)42-25/h4-5,10-16H,2-3,6-9,17H2,1H3,(H5-,33,34,35,36,37,38,39,40,41,42,47,48)/p+1
• InChIKey: KAZNSXFSNCUHSG-UHFFFAOYSA-O
• XLogP: 2.24
• TPSA: 184.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?

The IUPAC name of 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one (CID 155701222) is 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one.

What is the SMILES notation for 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?

The canonical SMILES for 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is CNc1cc2nc3c(cnn13)C(=O)NCCC[n+]1cc(cn1CNc1cc3nc4c(cnn14)C(=O)NCCCOc1ccc(F)cc1N3)N2.

What is the InChIKey of 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?

The InChIKey is KAZNSXFSNCUHSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31FN14O3/c1-33-26-11-24-39-19-15-43(8-2-6-34-30(47)20-13-37-45(26)28(20)41-24)44(16-19)17-36-27-12-25-40-22-10-18(32)4-5-23(22)49-9-3-7-35-31(48)21-14-38-46(27)29(21)42-25/h4-5,10-16H,2-3,6-9,17H2,1H3,(H5-,33,34,35,36,37,38,39,40,41,42,47,48)/p+1.

What are the key properties of 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one?

5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one has a molecular weight of 667.69 g/mol, XLogP of 2.24, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155701222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).