N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

C21H19FN4O5 — CID 68701106

IUPACN-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc3c(cc2F)OCC3)c1=O
InChIInChI=1S/C21H19FN4O5/c1-12(27)23-15-4-3-5-16(9-15)26-21(29)25(20(28)19(24-26)30-2)11-14-8-13-6-7-31-18(13)10-17(14)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,27)
InChIKeyJQNZPCNQLWEXEF-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.48
Rot. Bonds5

About N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 68701106) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID68701106
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC NameN-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc3c(cc2F)OCC3)c1=O
InChIInChI=1S/C21H19FN4O5/c1-12(27)23-15-4-3-5-16(9-15)26-21(29)25(20(28)19(24-26)30-2)11-14-8-13-6-7-31-18(13)10-17(14)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,27)
InChIKeyJQNZPCNQLWEXEF-UHFFFAOYSA-N
XLogP1.48
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (CID 68701106) is N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc3c(cc2F)OCC3)c1=O.
What is the InChIKey of N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is JQNZPCNQLWEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-12(27)23-15-4-3-5-16(9-15)26-21(29)25(20(28)19(24-26)30-2)11-14-8-13-6-7-31-18(13)10-17(14)22/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 426.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).