7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one

C21H20F2IN3O2 — CID 25071186

IUPAC7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one
SMILESCn1cc(OCC2CCNC2)c(=O)c2c(Nc3ccc(I)cc3F)cc(F)cc21
InChIInChI=1S/C21H20F2IN3O2/c1-27-10-19(29-11-12-4-5-25-9-12)21(28)20-17(6-13(22)7-18(20)27)26-16-3-2-14(24)8-15(16)23/h2-3,6-8,10,12,25-26H,4-5,9,11H2,1H3
InChIKeyWODIJOGRYWMIOL-UHFFFAOYSA-N
MW511.31 g/mol
LogP4.15
Rot. Bonds5

About 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one

7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one (PubChem CID 25071186) has the molecular formula C21H20F2IN3O2 and a molecular weight of 511.31 g/mol. Its IUPAC name is 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one
PubChem CID25071186
Molecular FormulaC21H20F2IN3O2
Molecular Weight511.31 g/mol
Exact Mass511.06
IUPAC Name7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one
SMILESCn1cc(OCC2CCNC2)c(=O)c2c(Nc3ccc(I)cc3F)cc(F)cc21
InChIInChI=1S/C21H20F2IN3O2/c1-27-10-19(29-11-12-4-5-25-9-12)21(28)20-17(6-13(22)7-18(20)27)26-16-3-2-14(24)8-15(16)23/h2-3,6-8,10,12,25-26H,4-5,9,11H2,1H3
InChIKeyWODIJOGRYWMIOL-UHFFFAOYSA-N
XLogP4.15
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one?
The IUPAC name of 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one (CID 25071186) is 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one.
What is the SMILES notation for 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one?
The canonical SMILES for 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one is Cn1cc(OCC2CCNC2)c(=O)c2c(Nc3ccc(I)cc3F)cc(F)cc21.
What is the InChIKey of 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one?
The InChIKey is WODIJOGRYWMIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2IN3O2/c1-27-10-19(29-11-12-4-5-25-9-12)21(28)20-17(6-13(22)7-18(20)27)26-16-3-2-14(24)8-15(16)23/h2-3,6-8,10,12,25-26H,4-5,9,11H2,1H3.
What are the key properties of 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one?
7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one has a molecular weight of 511.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(2-fluoro-4-iodoanilino)-1-methyl-3-(pyrrolidin-3-ylmethoxy)quinolin-4-one is sourced from PubChem (CID 25071186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).