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2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C26H28FN3O3 — CID 155093167

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(COC(=O)N1CCCc2nc(C(C)Nc3ccc(F)cc3)ccc21)Oc1ccccc1
InChIInChI=1S/C26H28FN3O3/c1-18(33-22-7-4-3-5-8-22)17-32-26(31)30-16-6-9-24-25(30)15-14-23(29-24)19(2)28-21-12-10-20(27)11-13-21/h3-5,7-8,10-15,18-19,28H,6,9,16-17H2,1-2H3
InChIKeyADJBKXOKRBDPFG-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.75
Rot. Bonds7

About 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 155093167) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Name2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID155093167
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(COC(=O)N1CCCc2nc(C(C)Nc3ccc(F)cc3)ccc21)Oc1ccccc1
InChIInChI=1S/C26H28FN3O3/c1-18(33-22-7-4-3-5-8-22)17-32-26(31)30-16-6-9-24-25(30)15-14-23(29-24)19(2)28-21-12-10-20(27)11-13-21/h3-5,7-8,10-15,18-19,28H,6,9,16-17H2,1-2H3
InChIKeyADJBKXOKRBDPFG-UHFFFAOYSA-N
XLogP5.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 155093167) is 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(COC(=O)N1CCCc2nc(C(C)Nc3ccc(F)cc3)ccc21)Oc1ccccc1.
What is the InChIKey of 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ADJBKXOKRBDPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(33-22-7-4-3-5-8-22)17-32-26(31)30-16-6-9-24-25(30)15-14-23(29-24)19(2)28-21-12-10-20(27)11-13-21/h3-5,7-8,10-15,18-19,28H,6,9,16-17H2,1-2H3.
What are the key properties of 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypropyl 6-[1-(4-fluoroanilino)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 155093167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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