6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one

C22H25N5O3 — CID 167790472

IUPAC6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCC(C)OCc1nc(C2CCc3n[nH]c(=O)cc3C2)n(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C22H25N5O3/c1-13(2)30-12-20-23-22(15-3-5-18-16(9-15)11-21(28)25-24-18)27(26-20)17-4-6-19-14(10-17)7-8-29-19/h4,6,10-11,13,15H,3,5,7-9,12H2,1-2H3,(H,25,28)
InChIKeyNJQRERWIGBFIFT-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.48
Rot. Bonds5

About 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one

6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one (PubChem CID 167790472) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one
PubChem CID167790472
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCC(C)OCc1nc(C2CCc3n[nH]c(=O)cc3C2)n(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C22H25N5O3/c1-13(2)30-12-20-23-22(15-3-5-18-16(9-15)11-21(28)25-24-18)27(26-20)17-4-6-19-14(10-17)7-8-29-19/h4,6,10-11,13,15H,3,5,7-9,12H2,1-2H3,(H,25,28)
InChIKeyNJQRERWIGBFIFT-UHFFFAOYSA-N
XLogP2.48
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The IUPAC name of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one (CID 167790472) is 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one.
What is the SMILES notation for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The canonical SMILES for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one is CC(C)OCc1nc(C2CCc3n[nH]c(=O)cc3C2)n(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The InChIKey is NJQRERWIGBFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13(2)30-12-20-23-22(15-3-5-18-16(9-15)11-21(28)25-24-18)27(26-20)17-4-6-19-14(10-17)7-8-29-19/h4,6,10-11,13,15H,3,5,7-9,12H2,1-2H3,(H,25,28).
What are the key properties of 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one has a molecular weight of 407.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one is sourced from PubChem (CID 167790472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).