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

C21H20N2O4 — CID 164866498

IUPACpropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCC(C)OC(=O)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12
InChIInChI=1S/C21H20N2O4/c1-13(2)26-21(25)17-5-3-4-15-10-16(27-19(15)17)12-23-9-7-14-6-8-22-11-18(14)20(23)24/h3-6,8,10-11,13H,7,9,12H2,1-2H3
InChIKeyKWBYCDONXHWSPA-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.59
Rot. Bonds4

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

propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866498) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866498
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namepropan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCC(C)OC(=O)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12
InChIInChI=1S/C21H20N2O4/c1-13(2)26-21(25)17-5-3-4-15-10-16(27-19(15)17)12-23-9-7-14-6-8-22-11-18(14)20(23)24/h3-6,8,10-11,13H,7,9,12H2,1-2H3
InChIKeyKWBYCDONXHWSPA-UHFFFAOYSA-N
XLogP3.59
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866498) is propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is CC(C)OC(=O)c1cccc2cc(CN3CCc4ccncc4C3=O)oc12.
What is the InChIKey of propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is KWBYCDONXHWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)26-21(25)17-5-3-4-15-10-16(27-19(15)17)12-23-9-7-14-6-8-22-11-18(14)20(23)24/h3-6,8,10-11,13H,7,9,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate?
propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-oxo-3,4-dihydro-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).