(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C20H16N2O4 — CID 24978819

IUPAC(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C20H16N2O4/c1-12(23)13-4-2-5-15(10-13)26-20(25)14-7-8-16-17(11-14)21-18-6-3-9-22(18)19(16)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3
InChIKeyDOYVHBNLAOZZFC-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.76
Rot. Bonds3

About (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 24978819) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID24978819
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C20H16N2O4/c1-12(23)13-4-2-5-15(10-13)26-20(25)14-7-8-16-17(11-14)21-18-6-3-9-22(18)19(16)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3
InChIKeyDOYVHBNLAOZZFC-UHFFFAOYSA-N
XLogP2.76
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 24978819) is (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1.
What is the InChIKey of (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is DOYVHBNLAOZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-12(23)13-4-2-5-15(10-13)26-20(25)14-7-8-16-17(11-14)21-18-6-3-9-22(18)19(16)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3.
What are the key properties of (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 24978819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).