methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate

C19H18FN3O2 — CID 53113290

IUPACmethyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C19H18FN3O2/c1-23(2)14-7-5-13(6-8-14)21-17-11-18(19(24)25-3)22-16-9-4-12(20)10-15(16)17/h4-11H,1-3H3,(H,21,22)
InChIKeyUHGUHQQMFUIGNB-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.97
Rot. Bonds4

About methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate

methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate (PubChem CID 53113290) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate
PubChem CID53113290
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Namemethyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C19H18FN3O2/c1-23(2)14-7-5-13(6-8-14)21-17-11-18(19(24)25-3)22-16-9-4-12(20)10-15(16)17/h4-11H,1-3H3,(H,21,22)
InChIKeyUHGUHQQMFUIGNB-UHFFFAOYSA-N
XLogP3.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate (CID 53113290) is methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2cc(F)ccc2n1.
What is the InChIKey of methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate?
The InChIKey is UHGUHQQMFUIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-23(2)14-7-5-13(6-8-14)21-17-11-18(19(24)25-3)22-16-9-4-12(20)10-15(16)17/h4-11H,1-3H3,(H,21,22).
What are the key properties of methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate?
methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)anilino]-6-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 53113290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).