(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C18H12F2N2O3 — CID 24980602

IUPAC(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(Oc1ccc(F)c(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H12F2N2O3/c19-13-6-4-11(9-14(13)20)25-18(24)10-3-5-12-15(8-10)21-16-2-1-7-22(16)17(12)23/h3-6,8-9H,1-2,7H2
InChIKeyVQFVSOGTDIHLSV-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.84
Rot. Bonds2

About (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 24980602) has the molecular formula C18H12F2N2O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID24980602
Molecular FormulaC18H12F2N2O3
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(Oc1ccc(F)c(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H12F2N2O3/c19-13-6-4-11(9-14(13)20)25-18(24)10-3-5-12-15(8-10)21-16-2-1-7-22(16)17(12)23/h3-6,8-9H,1-2,7H2
InChIKeyVQFVSOGTDIHLSV-UHFFFAOYSA-N
XLogP2.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 24980602) is (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(Oc1ccc(F)c(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is VQFVSOGTDIHLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3/c19-13-6-4-11(9-14(13)20)25-18(24)10-3-5-12-15(8-10)21-16-2-1-7-22(16)17(12)23/h3-6,8-9H,1-2,7H2.
What are the key properties of (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 342.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 24980602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).