[2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid

C128H138F4N15O21P5 — CID 157294866

About [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid

[2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid (PubChem CID 157294866) has the molecular formula C128H138F4N15O21P5 and a molecular weight of 2453.46 g/mol. Its IUPAC name is [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid.

Molecular Properties

• Compound Name: [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid
• PubChem CID: 157294866
• Molecular Formula: C128H138F4N15O21P5
• Molecular Weight: 2453.46 g/mol
• Exact Mass: 2451.88
• IUPAC Name: [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid
• SMILES: COc1ccc(CCc2cnc3c(N)nc4cc(/C=C/P(=O)(O)O)ccc4c3c2)c(C)c1.COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)C(F)(F)P(=O)(O)O)ccc4c3c2)c(C)c1.COc1ccc(CCc2cnc3c(N)nc4cc(CCP(=O)(O)O)ccc4c3c2)c(C)c1.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCC(F)(F)P(=O)(O)O)cc3C)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCCP(=O)(O)O)cc3C)cc12
• InChI: InChI=1S/C28H32F2N3O4P.C28H34N3O4P.C24H22F2N3O5P.C24H26N3O4P.C24H24N3O4P/c1-18-6-11-23-24-16-20(17-32-26(24)27(31)33-25(23)14-18)7-8-21-9-10-22(15-19(21)2)37-13-5-3-4-12-28(29,30)38(34,35)36;1-19-7-12-24-25-17-21(18-30-27(25)28(29)31-26(24)15-19)8-9-22-10-11-23(16-20(22)2)35-13-5-3-4-6-14-36(32,33)34;1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14;2*1-15-11-19(31-2)7-6-18(15)5-3-17-12-21-20-8-4-16(9-10-32(28,29)30)13-22(20)27-24(25)23(21)26-14-17/h6,9-11,14-17H,3-5,7-8,12-13H2,1-2H3,(H2,31,33)(H2,34,35,36);7,10-12,15-18H,3-6,8-9,13-14H2,1-2H3,(H2,29,31)(H2,32,33,34);5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33);4,6-8,11-14H,3,5,9-10H2,1-2H3,(H2,25,27)(H2,28,29,30);4,6-14H,3,5H2,1-2H3,(H2,25,27)(H2,28,29,30)/b;;;;10-9+
• InChIKey: BBFRRWRERQBCHB-GDVSIBHESA-N
• XLogP: 25.59
• TPSA: 609.87 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.46
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid?

The IUPAC name of [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid (CID 157294866) is [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid.

What is the SMILES notation for [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid?

The canonical SMILES for [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid is COc1ccc(CCc2cnc3c(N)nc4cc(/C=C/P(=O)(O)O)ccc4c3c2)c(C)c1.COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)C(F)(F)P(=O)(O)O)ccc4c3c2)c(C)c1.COc1ccc(CCc2cnc3c(N)nc4cc(CCP(=O)(O)O)ccc4c3c2)c(C)c1.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCC(F)(F)P(=O)(O)O)cc3C)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCCCCP(=O)(O)O)cc3C)cc12.

What is the InChIKey of [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid?

The InChIKey is BBFRRWRERQBCHB-GDVSIBHESA-N. The full InChI is InChI=1S/C28H32F2N3O4P.C28H34N3O4P.C24H22F2N3O5P.C24H26N3O4P.C24H24N3O4P/c1-18-6-11-23-24-16-20(17-32-26(24)27(31)33-25(23)14-18)7-8-21-9-10-22(15-19(21)2)37-13-5-3-4-12-28(29,30)38(34,35)36;1-19-7-12-24-25-17-21(18-30-27(25)28(29)31-26(24)15-19)8-9-22-10-11-23(16-20(22)2)35-13-5-3-4-6-14-36(32,33)34;1-13-9-17(34-2)7-5-15(13)4-3-14-10-19-18-8-6-16(22(30)24(25,26)35(31,32)33)11-20(18)29-23(27)21(19)28-12-14;2*1-15-11-19(31-2)7-6-18(15)5-3-17-12-21-20-8-4-16(9-10-32(28,29)30)13-22(20)27-24(25)23(21)26-14-17/h6,9-11,14-17H,3-5,7-8,12-13H2,1-2H3,(H2,31,33)(H2,34,35,36);7,10-12,15-18H,3-6,8-9,13-14H2,1-2H3,(H2,29,31)(H2,32,33,34);5-12H,3-4H2,1-2H3,(H2,27,29)(H2,31,32,33);4,6-8,11-14H,3,5,9-10H2,1-2H3,(H2,25,27)(H2,28,29,30);4,6-14H,3,5H2,1-2H3,(H2,25,27)(H2,28,29,30)/b;;;;10-9+.

What are the key properties of [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid?

[2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid has a molecular weight of 2453.46 g/mol, XLogP of 25.59, 42 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]-1,1-difluoro-2-oxoethyl]phosphonic acid;[(E)-2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethenyl]phosphonic acid;2-[5-amino-2-[2-(4-methoxy-2-methylphenyl)ethyl]benzo[f][1,7]naphthyridin-8-yl]ethylphosphonic acid;[6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]-1,1-difluorohexyl]phosphonic acid;6-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]hexylphosphonic acid is sourced from PubChem (CID 157294866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).