6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C21H17ClFN3O2 — CID 78320542

IUPAC6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(COc4cccc(Cl)n4)c3)c(F)cc21
InChIInChI=1S/C21H17ClFN3O2/c1-26-18-9-17(23)16(8-14(18)5-6-21(26)27)15-7-13(10-24-11-15)12-28-20-4-2-3-19(22)25-20/h2-4,7-11H,5-6,12H2,1H3
InChIKeyLLACDVWVHFYQHP-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.42
Rot. Bonds4

About 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 78320542) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID78320542
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(COc4cccc(Cl)n4)c3)c(F)cc21
InChIInChI=1S/C21H17ClFN3O2/c1-26-18-9-17(23)16(8-14(18)5-6-21(26)27)15-7-13(10-24-11-15)12-28-20-4-2-3-19(22)25-20/h2-4,7-11H,5-6,12H2,1H3
InChIKeyLLACDVWVHFYQHP-UHFFFAOYSA-N
XLogP4.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 78320542) is 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc(COc4cccc(Cl)n4)c3)c(F)cc21.
What is the InChIKey of 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is LLACDVWVHFYQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-26-18-9-17(23)16(8-14(18)5-6-21(26)27)15-7-13(10-24-11-15)12-28-20-4-2-3-19(22)25-20/h2-4,7-11H,5-6,12H2,1H3.
What are the key properties of 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 397.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(6-chloro-2-pyridinyl)oxymethyl]-3-pyridinyl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 78320542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).