(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12ClFN2O — CID 18077590

IUPAC(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccccc1F
InChIInChI=1S/C18H12ClFN2O/c19-13-5-6-16-14(10-13)18(23)22-8-7-12(17(22)21-16)9-11-3-1-2-4-15(11)20/h1-6,9-10H,7-8H2/b12-9+
InChIKeyXMZUDGMJXQBHBG-FMIVXFBMSA-N
MW326.76 g/mol
LogP4.13
Rot. Bonds1

About (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 18077590) has the molecular formula C18H12ClFN2O and a molecular weight of 326.76 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID18077590
Molecular FormulaC18H12ClFN2O
Molecular Weight326.76 g/mol
Exact Mass326.06
IUPAC Name(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccccc1F
InChIInChI=1S/C18H12ClFN2O/c19-13-5-6-16-14(10-13)18(23)22-8-7-12(17(22)21-16)9-11-3-1-2-4-15(11)20/h1-6,9-10H,7-8H2/b12-9+
InChIKeyXMZUDGMJXQBHBG-FMIVXFBMSA-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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Related Compounds

7-chloro-3-[(2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54210302
6-chloro-3-[(2,3-difluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 72688925
(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102476
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70509659
3-amino-6-[(2-fluorophenyl)methylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 54436023
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 9033519
(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 25475188
(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 86775952
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 17422639

Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 18077590) is (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccccc1F.
What is the InChIKey of (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is XMZUDGMJXQBHBG-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H12ClFN2O/c19-13-5-6-16-14(10-13)18(23)22-8-7-12(17(22)21-16)9-11-3-1-2-4-15(11)20/h1-6,9-10H,7-8H2/b12-9+.
What are the key properties of (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-7-chloro-3-[(2-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 (3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 18077590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).