1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

C21H14F6N2O4 — CID 164866508

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12
InChIInChI=1S/C21H14F6N2O4/c22-20(23,24)19(21(25,26)27)33-18(31)14-3-1-2-12-8-13(32-16(12)14)10-29-7-5-11-4-6-28-9-15(11)17(29)30/h1-4,6,8-9,19H,5,7,10H2
InChIKeyIHQVGQRKLUAOFA-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.68
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866508) has the molecular formula C21H14F6N2O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866508
Molecular FormulaC21H14F6N2O4
Molecular Weight472.34 g/mol
Exact Mass472.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12
InChIInChI=1S/C21H14F6N2O4/c22-20(23,24)19(21(25,26)27)33-18(31)14-3-1-2-12-8-13(32-16(12)14)10-29-7-5-11-4-6-28-9-15(11)17(29)30/h1-4,6,8-9,19H,5,7,10H2
InChIKeyIHQVGQRKLUAOFA-UHFFFAOYSA-N
XLogP4.68
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866508) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is IHQVGQRKLUAOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O4/c22-20(23,24)19(21(25,26)27)33-18(31)14-3-1-2-12-8-13(32-16(12)14)10-29-7-5-11-4-6-28-9-15(11)17(29)30/h1-4,6,8-9,19H,5,7,10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).