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

C20H17F4N3O2 — CID 53237040

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C20H17F4N3O2/c21-14-3-1-12(2-4-14)10-26-11-13(5-7-20(22,23)24)17-15-6-8-27(29)19(28)18(15)25-9-16(17)26/h1-4,9,11,29H,5-8,10H2
InChIKeyJADAWWLPTURLLV-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.11
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53237040) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53237040
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESO=C1c2ncc3c(c(CCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O
InChIInChI=1S/C20H17F4N3O2/c21-14-3-1-12(2-4-14)10-26-11-13(5-7-20(22,23)24)17-15-6-8-27(29)19(28)18(15)25-9-16(17)26/h1-4,9,11,29H,5-8,10H2
InChIKeyJADAWWLPTURLLV-UHFFFAOYSA-N
XLogP4.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53237040) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is O=C1c2ncc3c(c(CCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is JADAWWLPTURLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c21-14-3-1-12(2-4-14)10-26-11-13(5-7-20(22,23)24)17-15-6-8-27(29)19(28)18(15)25-9-16(17)26/h1-4,9,11,29H,5-8,10H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 407.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3,3,3-trifluoropropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53237040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).