N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide

C23H25FN4O3 — CID 91528872

IUPACN-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
SMILESCCC(=O)NCCCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C23H25FN4O3/c1-2-20(29)25-10-3-4-16-14-27(13-15-5-7-17(24)8-6-15)19-12-26-22-18(21(16)19)9-11-28(31)23(22)30/h5-8,12,14,31H,2-4,9-11,13H2,1H3,(H,25,29)
InChIKeyQXTMVDJGZAPFJT-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.07
Rot. Bonds7

About N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide

N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide (PubChem CID 91528872) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide.

Molecular Properties

Compound NameN-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
PubChem CID91528872
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide
SMILESCCC(=O)NCCCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C23H25FN4O3/c1-2-20(29)25-10-3-4-16-14-27(13-15-5-7-17(24)8-6-15)19-12-26-22-18(21(16)19)9-11-28(31)23(22)30/h5-8,12,14,31H,2-4,9-11,13H2,1H3,(H,25,29)
InChIKeyQXTMVDJGZAPFJT-UHFFFAOYSA-N
XLogP3.07
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.07
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-(methylaminomethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437771
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-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869242
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-[3-[methyl(pyridin-2-ylmethyl)amino]propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869273
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-[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-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869212
(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
3-[(4-fluorophenyl)methyl]-1-(2-pyridin-2-ylethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239075

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide?
The IUPAC name of 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) is N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide.
What is the SMILES notation for N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide?
The canonical SMILES for N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide is CCC(=O)NCCCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O.
What is the InChIKey of N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide?
The InChIKey is QXTMVDJGZAPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-2-20(29)25-10-3-4-16-14-27(13-15-5-7-17(24)8-6-15)19-12-26-22-18(21(16)19)9-11-28(31)23(22)30/h5-8,12,14,31H,2-4,9-11,13H2,1H3,(H,25,29).
What are the key properties of N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide?
N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide has a molecular weight of 424.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]propanamide is sourced from PubChem (CID 91528872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).