1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one

C28H26ClFN4O2 — CID 88952832

About 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one

1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one (PubChem CID 88952832) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one
• PubChem CID: 88952832
• Molecular Formula: C28H26ClFN4O2
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one
• SMILES: C/C=C(Cl)\C(=N/C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cc(F)ccc3=O)cccc12
• InChI: InChI=1S/C28H26ClFN4O2/c1-5-23(29)27(31-4)21-13-18(3)33-28-20(21)7-6-8-25(28)36-16-22-17(2)11-12-32-24(22)15-34-14-19(30)9-10-26(34)35/h5-14H,15-16H2,1-4H3/b23-5+,31-27-
• InChIKey: JTXBOEIHIFAAFZ-SJCANJQFSA-N
• XLogP: 5.74
• TPSA: 69.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one?

The IUPAC name of 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one (CID 88952832) is 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one?

The canonical SMILES for 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one is C/C=C(Cl)\C(=N/C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cc(F)ccc3=O)cccc12.

What is the InChIKey of 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one?

The InChIKey is JTXBOEIHIFAAFZ-SJCANJQFSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-5-23(29)27(31-4)21-13-18(3)33-28-20(21)7-6-8-25(28)36-16-22-17(2)11-12-32-24(22)15-34-14-19(30)9-10-26(34)35/h5-14H,15-16H2,1-4H3/b23-5+,31-27-.

What are the key properties of 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one?

1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one has a molecular weight of 504.99 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one is sourced from PubChem (CID 88952832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).