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

C25H28FN3O4 — CID 53237038

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCCOC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C25H28FN3O4/c26-19-5-3-17(4-6-19)15-28-16-18(2-1-11-33-20-8-12-32-13-9-20)23-21-7-10-29(31)25(30)24(21)27-14-22(23)28/h3-6,14,16,20,31H,1-2,7-13,15H2
InChIKeyDVUKUZDOUVXTEW-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.74
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53237038) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53237038
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCCOC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C25H28FN3O4/c26-19-5-3-17(4-6-19)15-28-16-18(2-1-11-33-20-8-12-32-13-9-20)23-21-7-10-29(31)25(30)24(21)27-14-22(23)28/h3-6,14,16,20,31H,1-2,7-13,15H2
InChIKeyDVUKUZDOUVXTEW-UHFFFAOYSA-N
XLogP3.74
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53237038) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(CCCOC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is DVUKUZDOUVXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-19-5-3-17(4-6-19)15-28-16-18(2-1-11-33-20-8-12-32-13-9-20)23-21-7-10-29(31)25(30)24(21)27-14-22(23)28/h3-6,14,16,20,31H,1-2,7-13,15H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[3-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 453.51 g/mol, XLogP of 3.74, 7 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-(oxan-4-yloxy)propyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53237038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).