methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C20H21FN2O3 — CID 158787136

IUPACmethyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCOC(=O)N1CCCc2nc(C(C)C(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O3/c1-13(19(24)12-14-5-7-15(21)8-6-14)16-9-10-18-17(22-16)4-3-11-23(18)20(25)26-2/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyIRVBOCLBACMOBC-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.65
Rot. Bonds4

About methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 158787136) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID158787136
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namemethyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCOC(=O)N1CCCc2nc(C(C)C(=O)Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H21FN2O3/c1-13(19(24)12-14-5-7-15(21)8-6-14)16-9-10-18-17(22-16)4-3-11-23(18)20(25)26-2/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyIRVBOCLBACMOBC-UHFFFAOYSA-N
XLogP3.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 158787136) is methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is COC(=O)N1CCCc2nc(C(C)C(=O)Cc3ccc(F)cc3)ccc21.
What is the InChIKey of methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is IRVBOCLBACMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13(19(24)12-14-5-7-15(21)8-6-14)16-9-10-18-17(22-16)4-3-11-23(18)20(25)26-2/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-fluorophenyl)-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 158787136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).