3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one

C21H17N3O3 — CID 95444884

IUPAC3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1-c1nccn1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H17N3O3/c25-21-16(11-14-5-1-2-6-17(14)23-21)20-22-9-10-24(20)12-15-13-26-18-7-3-4-8-19(18)27-15/h1-11,15H,12-13H2,(H,23,25)/t15-/m1/s1
InChIKeyDEKUIJDSVJRXDK-OAHLLOKOSA-N
MW359.38 g/mol
LogP3.23
Rot. Bonds3

About 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one

3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one (PubChem CID 95444884) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one
PubChem CID95444884
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1-c1nccn1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H17N3O3/c25-21-16(11-14-5-1-2-6-17(14)23-21)20-22-9-10-24(20)12-15-13-26-18-7-3-4-8-19(18)27-15/h1-11,15H,12-13H2,(H,23,25)/t15-/m1/s1
InChIKeyDEKUIJDSVJRXDK-OAHLLOKOSA-N
XLogP3.23
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one (CID 95444884) is 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1-c1nccn1C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is DEKUIJDSVJRXDK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21-16(11-14-5-1-2-6-17(14)23-21)20-22-9-10-24(20)12-15-13-26-18-7-3-4-8-19(18)27-15/h1-11,15H,12-13H2,(H,23,25)/t15-/m1/s1.
What are the key properties of 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one?
3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 359.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]imidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 95444884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).