(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H13ClFN5O — CID 25475188

IUPAC(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C20H13ClFN5O/c21-14-2-3-17-15(9-14)20(28)26-6-5-13(19(26)25-17)7-12-1-4-18(16(22)8-12)27-11-23-10-24-27/h1-4,7-11H,5-6H2/b13-7+
InChIKeyNTNMOXKCLIFPAN-NTUHNPAUSA-N
MW393.81 g/mol
LogP3.71
Rot. Bonds2

About (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 25475188) has the molecular formula C20H13ClFN5O and a molecular weight of 393.81 g/mol. Its IUPAC name is (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID25475188
Molecular FormulaC20H13ClFN5O
Molecular Weight393.81 g/mol
Exact Mass393.08
IUPAC Name(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C20H13ClFN5O/c21-14-2-3-17-15(9-14)20(28)26-6-5-13(19(26)25-17)7-12-1-4-18(16(22)8-12)27-11-23-10-24-27/h1-4,7-11H,5-6H2/b13-7+
InChIKeyNTNMOXKCLIFPAN-NTUHNPAUSA-N
XLogP3.71
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (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) is (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc(Cl)ccc2nc2n1CC/C2=C\c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is NTNMOXKCLIFPAN-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H13ClFN5O/c21-14-2-3-17-15(9-14)20(28)26-6-5-13(19(26)25-17)7-12-1-4-18(16(22)8-12)27-11-23-10-24-27/h1-4,7-11H,5-6H2/b13-7+.
What are the key properties of (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 393.81 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 25475188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).