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

C22H19BrFN3O2 — CID 146212091

IUPAC8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCOCc1ccc(N2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)cc1
InChIInChI=1S/C22H19BrFN3O2/c1-26-19-9-25-18-8-17(24)16(23)7-15(18)20(19)22(21(26)28)11-27(12-22)14-5-3-13(4-6-14)10-29-2/h3-9H,10-12H2,1-2H3
InChIKeyJYDZXNXJKUOBJL-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.02
Rot. Bonds3

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

8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146212091) has the molecular formula C22H19BrFN3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID146212091
Molecular FormulaC22H19BrFN3O2
Molecular Weight456.32 g/mol
Exact Mass455.06
IUPAC Name8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCOCc1ccc(N2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)cc1
InChIInChI=1S/C22H19BrFN3O2/c1-26-19-9-25-18-8-17(24)16(23)7-15(18)20(19)22(21(26)28)11-27(12-22)14-5-3-13(4-6-14)10-29-2/h3-9H,10-12H2,1-2H3
InChIKeyJYDZXNXJKUOBJL-UHFFFAOYSA-N
XLogP4.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146212091) is 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one is COCc1ccc(N2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)cc1.
What is the InChIKey of 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is JYDZXNXJKUOBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O2/c1-26-19-9-25-18-8-17(24)16(23)7-15(18)20(19)22(21(26)28)11-27(12-22)14-5-3-13(4-6-14)10-29-2/h3-9H,10-12H2,1-2H3.
What are the key properties of 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 456.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-bromo-7'-fluoro-1-[4-(methoxymethyl)phenyl]-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146212091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).