N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C22H21FN2O5 — CID 54679686

IUPACN-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C22H21FN2O5/c1-4-9-25-16-11-18(30-3)17(29-2)10-15(16)20(26)19(22(25)28)21(27)24-12-13-5-7-14(23)8-6-13/h4-8,10-11,26H,1,9,12H2,2-3H3,(H,24,27)
InChIKeyUYISGEFKMGGHTK-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.98
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54679686) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54679686
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC NameN-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C22H21FN2O5/c1-4-9-25-16-11-18(30-3)17(29-2)10-15(16)20(26)19(22(25)28)21(27)24-12-13-5-7-14(23)8-6-13/h4-8,10-11,26H,1,9,12H2,2-3H3,(H,24,27)
InChIKeyUYISGEFKMGGHTK-UHFFFAOYSA-N
XLogP2.98
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54679686) is N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2cc(OC)c(OC)cc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is UYISGEFKMGGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-4-9-25-16-11-18(30-3)17(29-2)10-15(16)20(26)19(22(25)28)21(27)24-12-13-5-7-14(23)8-6-13/h4-8,10-11,26H,1,9,12H2,2-3H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).