4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H18N2O2 — CID 3240834

IUPAC4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N2O2/c24-21(23-12-11-14-5-1-2-7-16(14)13-23)19-18-10-9-15-6-3-4-8-17(15)20(18)25-22-19/h1-8H,9-13H2
InChIKeyAFWYPXFMWSVCIU-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.64
Rot. Bonds1

About 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3240834) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3240834
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N2O2/c24-21(23-12-11-14-5-1-2-7-16(14)13-23)19-18-10-9-15-6-3-4-8-17(15)20(18)25-22-19/h1-8H,9-13H2
InChIKeyAFWYPXFMWSVCIU-UHFFFAOYSA-N
XLogP3.64
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3240834) is 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1.
What is the InChIKey of 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is AFWYPXFMWSVCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-21(23-12-11-14-5-1-2-7-16(14)13-23)19-18-10-9-15-6-3-4-8-17(15)20(18)25-22-19/h1-8H,9-13H2.
What are the key properties of 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3240834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).