6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12ClFN2O — CID 4795679

IUPAC6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCC2=Cc1ccc(F)cc1
InChIInChI=1S/C18H12ClFN2O/c19-13-3-6-15-16(10-13)21-17-12(7-8-22(17)18(15)23)9-11-1-4-14(20)5-2-11/h1-6,9-10H,7-8H2
InChIKeyGRFDEOKVQMUKSA-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.13
Rot. Bonds1

About 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 4795679) has the molecular formula C18H12ClFN2O and a molecular weight of 326.76 g/mol. Its IUPAC name is 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID4795679
Molecular FormulaC18H12ClFN2O
Molecular Weight326.76 g/mol
Exact Mass326.06
IUPAC Name6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCC2=Cc1ccc(F)cc1
InChIInChI=1S/C18H12ClFN2O/c19-13-3-6-15-16(10-13)21-17-12(7-8-22(17)18(15)23)9-11-1-4-14(20)5-2-11/h1-6,9-10H,7-8H2
InChIKeyGRFDEOKVQMUKSA-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 4795679) is 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(Cl)cc2nc2n1CCC2=Cc1ccc(F)cc1.
What is the InChIKey of 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is GRFDEOKVQMUKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O/c19-13-3-6-15-16(10-13)21-17-12(7-8-22(17)18(15)23)9-11-1-4-14(20)5-2-11/h1-6,9-10H,7-8H2.
What are the key properties of 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 326.76 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 4795679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).