8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one

C21H14BrF4N3O2 — CID 146212276

IUPAC8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CN(c3ccc(OC(F)(F)F)cc3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C21H14BrF4N3O2/c1-28-17-8-27-16-7-15(23)14(22)6-13(16)18(17)20(19(28)30)9-29(10-20)11-2-4-12(5-3-11)31-21(24,25)26/h2-8H,9-10H2,1H3
InChIKeyBGXGTEACZBOOIO-UHFFFAOYSA-N
MW496.26 g/mol
LogP4.77
Rot. Bonds2

About 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one

8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146212276) has the molecular formula C21H14BrF4N3O2 and a molecular weight of 496.26 g/mol. Its IUPAC name is 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID146212276
Molecular FormulaC21H14BrF4N3O2
Molecular Weight496.26 g/mol
Exact Mass495.02
IUPAC Name8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CN(c3ccc(OC(F)(F)F)cc3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C21H14BrF4N3O2/c1-28-17-8-27-16-7-15(23)14(22)6-13(16)18(17)20(19(28)30)9-29(10-20)11-2-4-12(5-3-11)31-21(24,25)26/h2-8H,9-10H2,1H3
InChIKeyBGXGTEACZBOOIO-UHFFFAOYSA-N
XLogP4.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146212276) is 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN1C(=O)C2(CN(c3ccc(OC(F)(F)F)cc3)C2)c2c1cnc1cc(F)c(Br)cc21.
What is the InChIKey of 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is BGXGTEACZBOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4N3O2/c1-28-17-8-27-16-7-15(23)14(22)6-13(16)18(17)20(19(28)30)9-29(10-20)11-2-4-12(5-3-11)31-21(24,25)26/h2-8H,9-10H2,1H3.
What are the key properties of 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 496.26 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-bromo-7'-fluoro-3'-methyl-1-[4-(trifluoromethoxy)phenyl]spiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146212276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).