4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

C20H15NO3 — CID 2855879

IUPAC4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H15NO3/c22-19-10-16(13-6-8-17-18(9-13)24-11-23-17)15-7-5-12-3-1-2-4-14(12)20(15)21-19/h1-9,16H,10-11H2,(H,21,22)
InChIKeyWFDYRWNXOWKPFB-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.04
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (PubChem CID 2855879) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
PubChem CID2855879
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2ccc3ccccc3c2N1
InChIInChI=1S/C20H15NO3/c22-19-10-16(13-6-8-17-18(9-13)24-11-23-17)15-7-5-12-3-1-2-4-14(12)20(15)21-19/h1-9,16H,10-11H2,(H,21,22)
InChIKeyWFDYRWNXOWKPFB-UHFFFAOYSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (CID 2855879) is 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is O=C1CC(c2ccc3c(c2)OCO3)c2ccc3ccccc3c2N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The InChIKey is WFDYRWNXOWKPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-19-10-16(13-6-8-17-18(9-13)24-11-23-17)15-7-5-12-3-1-2-4-14(12)20(15)21-19/h1-9,16H,10-11H2,(H,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one has a molecular weight of 317.34 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is sourced from PubChem (CID 2855879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).