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

C23H25FN4O3 — CID 58869212

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CNC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C23H25FN4O3/c24-17-3-1-15(2-4-17)13-27-14-16(11-25-18-6-9-31-10-7-18)21-19-5-8-28(30)23(29)22(19)26-12-20(21)27/h1-4,12,14,18,25,30H,5-11,13H2
InChIKeyVWJDTVLIQXQFIL-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.88
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 58869212) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID58869212
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CNC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C23H25FN4O3/c24-17-3-1-15(2-4-17)13-27-14-16(11-25-18-6-9-31-10-7-18)21-19-5-8-28(30)23(29)22(19)26-12-20(21)27/h1-4,12,14,18,25,30H,5-11,13H2
InChIKeyVWJDTVLIQXQFIL-UHFFFAOYSA-N
XLogP2.88
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-(morpholin-4-ylmethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869250
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-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
CID 53237942
1-[[cyclopropylmethyl(methyl)amino]methyl]-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239073
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
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-[2-[2-methoxyethyl(methyl)amino]ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869256
3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 89364107
(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
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]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53236125

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 58869212) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(CNC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is VWJDTVLIQXQFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-17-3-1-15(2-4-17)13-27-14-16(11-25-18-6-9-31-10-7-18)21-19-5-8-28(30)23(29)22(19)26-12-20(21)27/h1-4,12,14,18,25,30H,5-11,13H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 424.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 58869212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).