3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one

C40H41F2N5O5 — CID 161015547

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one (PubChem CID 161015547) has the molecular formula C40H41F2N5O5 and a molecular weight of 709.79 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one
• PubChem CID: 161015547
• Molecular Formula: C40H41F2N5O5
• Molecular Weight: 709.79 g/mol
• Exact Mass: 709.31
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1F
• InChI: InChI=1S/C40H41F2N5O5/c1-45(2)14-6-9-31(48)20-26-7-5-8-27(19-26)25-47-33-22-36(44-29-10-12-30(13-11-29)46-15-17-52-18-16-46)43-24-28(33)21-32(40(47)49)37-38(41)34(50-3)23-35(51-4)39(37)42/h5-13,19,21-24H,14-18,20,25H2,1-4H3,(H,43,44)/b9-6+
• InChIKey: YQDXKPCMFWJQPW-RMKNXTFCSA-N
• XLogP: 6.22
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.79
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one (CID 161015547) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one is COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1F.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one?

The InChIKey is YQDXKPCMFWJQPW-RMKNXTFCSA-N. The full InChI is InChI=1S/C40H41F2N5O5/c1-45(2)14-6-9-31(48)20-26-7-5-8-27(19-26)25-47-33-22-36(44-29-10-12-30(13-11-29)46-15-17-52-18-16-46)43-24-28(33)21-32(40(47)49)37-38(41)34(50-3)23-35(51-4)39(37)42/h5-13,19,21-24H,14-18,20,25H2,1-4H3,(H,43,44)/b9-6+.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one has a molecular weight of 709.79 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-7-(4-morpholin-4-ylanilino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 161015547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).