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

C24H26FN3O4 — CID 53239509

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C24H26FN3O4/c25-19-3-1-16(2-4-19)12-27-13-18(15-32-14-17-6-9-31-10-7-17)22-20-5-8-28(30)24(29)23(20)26-11-21(22)27/h1-4,11,13,17,30H,5-10,12,14-15H2
InChIKeyOBZGRGCDXZNWHS-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.55
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53239509) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53239509
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C24H26FN3O4/c25-19-3-1-16(2-4-19)12-27-13-18(15-32-14-17-6-9-31-10-7-17)22-20-5-8-28(30)24(29)23(20)26-11-21(22)27/h1-4,11,13,17,30H,5-10,12,14-15H2
InChIKeyOBZGRGCDXZNWHS-UHFFFAOYSA-N
XLogP3.55
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53239509) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-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-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(COCC4CCOCC4)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is OBZGRGCDXZNWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c25-19-3-1-16(2-4-19)12-27-13-18(15-32-14-17-6-9-31-10-7-17)22-20-5-8-28(30)24(29)23(20)26-11-21(22)27/h1-4,11,13,17,30H,5-10,12,14-15H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 439.49 g/mol, XLogP of 3.55, 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-(oxan-4-ylmethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53239509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).