3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

C21H20F4N4O2 — CID 58869242

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCNCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C21H20F4N4O2/c22-15-3-1-13(2-4-15)10-28-11-14(5-7-26-12-21(23,24)25)18-16-6-8-29(31)20(30)19(16)27-9-17(18)28/h1-4,9,11,26,31H,5-8,10,12H2
InChIKeyWZQQJNZEXRJCDI-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.31
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 58869242) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID58869242
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCNCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C21H20F4N4O2/c22-15-3-1-13(2-4-15)10-28-11-14(5-7-26-12-21(23,24)25)18-16-6-8-29(31)20(30)19(16)27-9-17(18)28/h1-4,9,11,26,31H,5-8,10,12H2
InChIKeyWZQQJNZEXRJCDI-UHFFFAOYSA-N
XLogP3.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(hydroxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869228
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(methylaminomethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437771
N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
CID 91528872
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(morpholin-4-ylmethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869250
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
CID 53237942
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869212
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869256
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-[methyl(pyridin-2-ylmethyl)amino]propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869273
1-[[cyclopropylmethyl(methyl)amino]methyl]-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239073
(Z)-but-2-ene;1-(2-ethyliminoethoxymethyl)-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437766
(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91431201
3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 89364107

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 58869242) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(CCNCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is WZQQJNZEXRJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c22-15-3-1-13(2-4-15)10-28-11-14(5-7-26-12-21(23,24)25)18-16-6-8-29(31)20(30)19(16)27-9-17(18)28/h1-4,9,11,26,31H,5-8,10,12H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 436.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 58869242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).