4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

C23H21ClFN3O4 — CID 157176937

IUPAC4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H21ClFN3O4/c1-31-19-12-16-14(11-15(19)23(26)30)17(6-7-27-16)32-18-5-4-13(21(24)22(18)25)10-20(29)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,30)
InChIKeyGIHOTFLCZMYXRC-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.09
Rot. Bonds6

About 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 157176937) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID157176937
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O
InChIInChI=1S/C23H21ClFN3O4/c1-31-19-12-16-14(11-15(19)23(26)30)17(6-7-27-16)32-18-5-4-13(21(24)22(18)25)10-20(29)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,30)
InChIKeyGIHOTFLCZMYXRC-UHFFFAOYSA-N
XLogP4.09
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 157176937) is 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=O)N4CCCC4)c(Cl)c3F)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is GIHOTFLCZMYXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c1-31-19-12-16-14(11-15(19)23(26)30)17(6-7-27-16)32-18-5-4-13(21(24)22(18)25)10-20(29)28-8-2-3-9-28/h4-7,11-12H,2-3,8-10H2,1H3,(H2,26,30).
What are the key properties of 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 457.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 157176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).