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

C26H25FN4O3 — CID 53239513

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C26H25FN4O3/c27-20-8-6-18(7-9-20)15-30-16-19(17-34-13-3-5-21-4-1-2-11-28-21)24-22-10-12-31(33)26(32)25(22)29-14-23(24)30/h1-2,4,6-9,11,14,16,33H,3,5,10,12-13,15,17H2
InChIKeyMREKOAMTUHAKGW-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.16
Rot. Bonds8

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53239513) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53239513
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(COCCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C26H25FN4O3/c27-20-8-6-18(7-9-20)15-30-16-19(17-34-13-3-5-21-4-1-2-11-28-21)24-22-10-12-31(33)26(32)25(22)29-14-23(24)30/h1-2,4,6-9,11,14,16,33H,3,5,10,12-13,15,17H2
InChIKeyMREKOAMTUHAKGW-UHFFFAOYSA-N
XLogP4.16
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.16
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-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53239513) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-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-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(COCCCc4ccccn4)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is MREKOAMTUHAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c27-20-8-6-18(7-9-20)15-30-16-19(17-34-13-3-5-21-4-1-2-11-28-21)24-22-10-12-31(33)26(32)25(22)29-14-23(24)30/h1-2,4,6-9,11,14,16,33H,3,5,10,12-13,15,17H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 460.51 g/mol, XLogP of 4.16, 8 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-pyridin-2-ylpropoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).