5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C23H20N4O3 — CID 69456558

IUPAC5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1ccc(-c2cc3n[nH]c(=O)n3c3ccccc23)cc1CNCc1ccoc1
InChIInChI=1S/C23H20N4O3/c1-29-21-7-6-16(10-17(21)13-24-12-15-8-9-30-14-15)19-11-22-25-26-23(28)27(22)20-5-3-2-4-18(19)20/h2-11,14,24H,12-13H2,1H3,(H,26,28)
InChIKeyYXCDCQDUDQOWEF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.73
Rot. Bonds6

About 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69456558) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69456558
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1ccc(-c2cc3n[nH]c(=O)n3c3ccccc23)cc1CNCc1ccoc1
InChIInChI=1S/C23H20N4O3/c1-29-21-7-6-16(10-17(21)13-24-12-15-8-9-30-14-15)19-11-22-25-26-23(28)27(22)20-5-3-2-4-18(19)20/h2-11,14,24H,12-13H2,1H3,(H,26,28)
InChIKeyYXCDCQDUDQOWEF-UHFFFAOYSA-N
XLogP3.73
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69456558) is 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is COc1ccc(-c2cc3n[nH]c(=O)n3c3ccccc23)cc1CNCc1ccoc1.
What is the InChIKey of 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is YXCDCQDUDQOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-29-21-7-6-16(10-17(21)13-24-12-15-8-9-30-14-15)19-11-22-25-26-23(28)27(22)20-5-3-2-4-18(19)20/h2-11,14,24H,12-13H2,1H3,(H,26,28).
What are the key properties of 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 400.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(furan-3-ylmethylamino)methyl]-4-methoxyphenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69456558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).