benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate

C26H17F5N4O4 — CID 174246598

IUPACbenzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(N2CCc3cccnc3C2=O)c(-c2ccc(C(F)(F)C(F)(F)F)nc2)o1
InChIInChI=1S/C26H17F5N4O4/c27-25(28,26(29,30)31)18-9-8-17(13-33-18)20-21(35-12-10-16-7-4-11-32-19(16)23(35)36)34-22(39-20)24(37)38-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2
InChIKeyJYAOCQSWDXSCBJ-UHFFFAOYSA-N
MW544.44 g/mol
LogP5.35
Rot. Bonds6

About benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate

benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate (PubChem CID 174246598) has the molecular formula C26H17F5N4O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
PubChem CID174246598
Molecular FormulaC26H17F5N4O4
Molecular Weight544.44 g/mol
Exact Mass544.12
IUPAC Namebenzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(N2CCc3cccnc3C2=O)c(-c2ccc(C(F)(F)C(F)(F)F)nc2)o1
InChIInChI=1S/C26H17F5N4O4/c27-25(28,26(29,30)31)18-9-8-17(13-33-18)20-21(35-12-10-16-7-4-11-32-19(16)23(35)36)34-22(39-20)24(37)38-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2
InChIKeyJYAOCQSWDXSCBJ-UHFFFAOYSA-N
XLogP5.35
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate with MolForge

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Related Compounds

benzyl 5-(4-fluorophenyl)-4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-1,3-oxazole-2-carboxylate
CID 174243747
benzyl 4-[3-(methylideneamino)-2-oxo-4-[(Z)-prop-1-enyl]-1-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate
CID 174244291
dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate
CID 122205281
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 67513920
benzyl 6-iodo-1,3-benzoxazole-2-carboxylate
CID 167110104
benzyl 4-pyridin-2-yl-3-[(2,2,2-trifluoroacetyl)amino]piperazine-1-carboxylate
CID 23184499
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The IUPAC name of benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate (CID 174246598) is benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate.
What is the SMILES notation for benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The canonical SMILES for benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate is O=C(OCc1ccccc1)c1nc(N2CCc3cccnc3C2=O)c(-c2ccc(C(F)(F)C(F)(F)F)nc2)o1.
What is the InChIKey of benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
The InChIKey is JYAOCQSWDXSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N4O4/c27-25(28,26(29,30)31)18-9-8-17(13-33-18)20-21(35-12-10-16-7-4-11-32-19(16)23(35)36)34-22(39-20)24(37)38-14-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2.
What are the key properties of benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate?
benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate has a molecular weight of 544.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-5-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 174246598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).