methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C25H26FN3O2 — CID 67460418

About methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67460418) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
• PubChem CID: 67460418
• Molecular Formula: C25H26FN3O2
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.20
• IUPAC Name: methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CC(C)(C)C(c1ccc(F)c(NCc3ccccn3)c1)N2
• InChI: InChI=1S/C25H26FN3O2/c1-25(2)14-18-12-17(24(30)31-3)8-10-21(18)29-23(25)16-7-9-20(26)22(13-16)28-15-19-6-4-5-11-27-19/h4-13,23,28-29H,14-15H2,1-3H3
• InChIKey: XTPKRXQFOXGHKR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The IUPAC name of methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67460418) is methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

What is the SMILES notation for methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The canonical SMILES for methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CC(C)(C)C(c1ccc(F)c(NCc3ccccn3)c1)N2.

What is the InChIKey of methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

The InChIKey is XTPKRXQFOXGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2)14-18-12-17(24(30)31-3)8-10-21(18)29-23(25)16-7-9-20(26)22(13-16)28-15-19-6-4-5-11-27-19/h4-13,23,28-29H,14-15H2,1-3H3.

What are the key properties of methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?

methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67460418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).