5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide

C25H21FN4O4 — CID 144548293

IUPAC5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(NC)c(-c3cnc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12
InChIInChI=1S/C25H21FN4O4/c1-12-21(23(31)28-3)15-9-14(18(27-2)10-20(15)33-12)13-8-16(24(32-4)29-11-13)25-30-22-17(26)6-5-7-19(22)34-25/h5-11,27H,1-4H3,(H,28,31)
InChIKeyVWLDDJLJYNDVRF-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.16
Rot. Bonds5

About 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide

5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide (PubChem CID 144548293) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide
PubChem CID144548293
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(NC)c(-c3cnc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12
InChIInChI=1S/C25H21FN4O4/c1-12-21(23(31)28-3)15-9-14(18(27-2)10-20(15)33-12)13-8-16(24(32-4)29-11-13)25-30-22-17(26)6-5-7-19(22)34-25/h5-11,27H,1-4H3,(H,28,31)
InChIKeyVWLDDJLJYNDVRF-UHFFFAOYSA-N
XLogP5.16
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide (CID 144548293) is 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(NC)c(-c3cnc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.
What is the InChIKey of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide?
The InChIKey is VWLDDJLJYNDVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-12-21(23(31)28-3)15-9-14(18(27-2)10-20(15)33-12)13-8-16(24(32-4)29-11-13)25-30-22-17(26)6-5-7-19(22)34-25/h5-11,27H,1-4H3,(H,28,31).
What are the key properties of 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide?
5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-N,2-dimethyl-6-(methylamino)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).