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

C25H23FN4O3 — CID 53239296

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C25H23FN4O3/c26-19-6-4-17(5-7-19)14-29-15-18(16-33-12-9-20-3-1-2-10-27-20)23-21-8-11-30(32)25(31)24(21)28-13-22(23)29/h1-7,10,13,15,32H,8-9,11-12,14,16H2
InChIKeyIAXBEGBPXILDAQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.77
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53239296) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53239296
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C25H23FN4O3/c26-19-6-4-17(5-7-19)14-29-15-18(16-33-12-9-20-3-1-2-10-27-20)23-21-8-11-30(32)25(31)24(21)28-13-22(23)29/h1-7,10,13,15,32H,8-9,11-12,14,16H2
InChIKeyIAXBEGBPXILDAQ-UHFFFAOYSA-N
XLogP3.77
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.77
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-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53239296) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(COCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is IAXBEGBPXILDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-19-6-4-17(5-7-19)14-29-15-18(16-33-12-9-20-3-1-2-10-27-20)23-21-8-11-30(32)25(31)24(21)28-13-22(23)29/h1-7,10,13,15,32H,8-9,11-12,14,16H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 446.48 g/mol, XLogP of 3.77, 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-(2-pyridin-2-ylethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53239296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).