6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one

C22H12N2O3 — CID 2321209

IUPAC6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one
SMILESO=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
InChIInChI=1S/C22H12N2O3/c25-20-13-7-1-3-9-15(13)24-16-10-4-6-12-18(16)27-22(24)19(20)21-23-14-8-2-5-11-17(14)26-21/h1-12H
InChIKeyKJHAFNACRKXWKR-UHFFFAOYSA-N
MW352.35 g/mol
LogP5.01
Rot. Bonds1

About 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one

6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one (PubChem CID 2321209) has the molecular formula C22H12N2O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one
PubChem CID2321209
Molecular FormulaC22H12N2O3
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC Name6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one
SMILESO=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
InChIInChI=1S/C22H12N2O3/c25-20-13-7-1-3-9-15(13)24-16-10-4-6-12-18(16)27-22(24)19(20)21-23-14-8-2-5-11-17(14)26-21/h1-12H
InChIKeyKJHAFNACRKXWKR-UHFFFAOYSA-N
XLogP5.01
TPSA60.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one?
The IUPAC name of 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one (CID 2321209) is 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one is O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one?
The InChIKey is KJHAFNACRKXWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O3/c25-20-13-7-1-3-9-15(13)24-16-10-4-6-12-18(16)27-22(24)19(20)21-23-14-8-2-5-11-17(14)26-21/h1-12H.
What are the key properties of 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one?
6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one has a molecular weight of 352.35 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-yl)-[1,3]benzoxazolo[3,2-a]quinolin-5-one is sourced from PubChem (CID 2321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).