5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C26H22N4O2 — CID 69455997

IUPAC5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(-c3ccc(CNCC4COc5ccccc54)cc3)c3ccccc3n12
InChIInChI=1S/C26H22N4O2/c31-26-29-28-25-13-22(21-6-1-3-7-23(21)30(25)26)18-11-9-17(10-12-18)14-27-15-19-16-32-24-8-4-2-5-20(19)24/h1-13,19,27H,14-16H2,(H,29,31)
InChIKeyQINJNNDTHUEEFE-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.11
Rot. Bonds5

About 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69455997) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69455997
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(-c3ccc(CNCC4COc5ccccc54)cc3)c3ccccc3n12
InChIInChI=1S/C26H22N4O2/c31-26-29-28-25-13-22(21-6-1-3-7-23(21)30(25)26)18-11-9-17(10-12-18)14-27-15-19-16-32-24-8-4-2-5-20(19)24/h1-13,19,27H,14-16H2,(H,29,31)
InChIKeyQINJNNDTHUEEFE-UHFFFAOYSA-N
XLogP4.11
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69455997) is 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(-c3ccc(CNCC4COc5ccccc54)cc3)c3ccccc3n12.
What is the InChIKey of 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is QINJNNDTHUEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-26-29-28-25-13-22(21-6-1-3-7-23(21)30(25)26)18-11-9-17(10-12-18)14-27-15-19-16-32-24-8-4-2-5-20(19)24/h1-13,19,27H,14-16H2,(H,29,31).
What are the key properties of 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).