3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride

C24H29Cl2FN4O3 — CID 53237942

About 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride (PubChem CID 53237942) has the molecular formula C24H29Cl2FN4O3 and a molecular weight of 511.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
• PubChem CID: 53237942
• Molecular Formula: C24H29Cl2FN4O3
• Molecular Weight: 511.43 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
• SMILES: Cl.Cl.O=C1c2ncc3c(c(CCCN4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
• InChI: InChI=1S/C24H27FN4O3.2ClH/c25-19-5-3-17(4-6-19)15-28-16-18(2-1-8-27-10-12-32-13-11-27)22-20-7-9-29(31)24(30)23(20)26-14-21(22)28;;/h3-6,14,16,31H,1-2,7-13,15H2;2*1H
• InChIKey: LPSJXKYGEKNTJE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride?

The IUPAC name of 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) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride is Cl.Cl.O=C1c2ncc3c(c(CCCN4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride?

The InChIKey is LPSJXKYGEKNTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3.2ClH/c25-19-5-3-17(4-6-19)15-28-16-18(2-1-8-27-10-12-32-13-11-27)22-20-7-9-29(31)24(30)23(20)26-14-21(22)28;;/h3-6,14,16,31H,1-2,7-13,15H2;2*1H.

What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride?

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride has a molecular weight of 511.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride is sourced from PubChem (CID 53237942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).