14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C36H41ClF2N4O5 — CID 123373374

About 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 123373374) has the molecular formula C36H41ClF2N4O5 and a molecular weight of 683.20 g/mol. Its IUPAC name is 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• PubChem CID: 123373374
• Molecular Formula: C36H41ClF2N4O5
• Molecular Weight: 683.20 g/mol
• Exact Mass: 682.27
• IUPAC Name: 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• SMILES: CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(O)OCCOC(C)(C)C)cc2NC1=O
• InChI: InChI=1S/C36H41ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30,35,41,46H,5-7,13,15-17H2,1-4H3,(H,42,45)
• InChIKey: ZONYQCVTSXPNTG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.20
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The IUPAC name of 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 123373374) is 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

What is the SMILES notation for 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The canonical SMILES for 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(O)OCCOC(C)(C)C)cc2NC1=O.

What is the InChIKey of 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The InChIKey is ZONYQCVTSXPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30,35,41,46H,5-7,13,15-17H2,1-4H3,(H,42,45).

What are the key properties of 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 683.20 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[hydroxy-[2-[(2-methylpropan-2-yl)oxy]ethoxy]methyl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 123373374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).