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

C22H24FN3O3 — CID 53237036

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCC(C)(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C22H24FN3O3/c1-22(2,28)9-7-15-13-25(12-14-3-5-16(23)6-4-14)18-11-24-20-17(19(15)18)8-10-26(29)21(20)27/h3-6,11,13,28-29H,7-10,12H2,1-2H3
InChIKeyOVPVIDHIFIVMSL-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.31
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53237036) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53237036
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCC(C)(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C22H24FN3O3/c1-22(2,28)9-7-15-13-25(12-14-3-5-16(23)6-4-14)18-11-24-20-17(19(15)18)8-10-26(29)21(20)27/h3-6,11,13,28-29H,7-10,12H2,1-2H3
InChIKeyOVPVIDHIFIVMSL-UHFFFAOYSA-N
XLogP3.31
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53237036) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-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-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is CC(C)(O)CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is OVPVIDHIFIVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-22(2,28)9-7-15-13-25(12-14-3-5-16(23)6-4-14)18-11-24-20-17(19(15)18)8-10-26(29)21(20)27/h3-6,11,13,28-29H,7-10,12H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 397.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-hydroxy-3-methylbutyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53237036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).