3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one

C28H26BrFN2O4 — CID 58426761

IUPAC3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
SMILESCC[C@H](O)Cn1c(=O)c(C(C)=O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C28H26BrFN2O4/c1-3-22(34)15-32-26-24(29)20(13-18-9-11-21(30)12-10-18)14-31-25(26)27(23(17(2)33)28(32)35)36-16-19-7-5-4-6-8-19/h4-12,14,22,34H,3,13,15-16H2,1-2H3/t22-/m0/s1
InChIKeyTXBSWPBXMFFLFH-QFIPXVFZSA-N
MW553.43 g/mol
LogP5.44
Rot. Bonds9

About 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one

3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one (PubChem CID 58426761) has the molecular formula C28H26BrFN2O4 and a molecular weight of 553.43 g/mol. Its IUPAC name is 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
PubChem CID58426761
Molecular FormulaC28H26BrFN2O4
Molecular Weight553.43 g/mol
Exact Mass552.11
IUPAC Name3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
SMILESCC[C@H](O)Cn1c(=O)c(C(C)=O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
InChIInChI=1S/C28H26BrFN2O4/c1-3-22(34)15-32-26-24(29)20(13-18-9-11-21(30)12-10-18)14-31-25(26)27(23(17(2)33)28(32)35)36-16-19-7-5-4-6-8-19/h4-12,14,22,34H,3,13,15-16H2,1-2H3/t22-/m0/s1
InChIKeyTXBSWPBXMFFLFH-QFIPXVFZSA-N
XLogP5.44
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The IUPAC name of 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one (CID 58426761) is 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The canonical SMILES for 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one is CC[C@H](O)Cn1c(=O)c(C(C)=O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21.
What is the InChIKey of 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The InChIKey is TXBSWPBXMFFLFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26BrFN2O4/c1-3-22(34)15-32-26-24(29)20(13-18-9-11-21(30)12-10-18)14-31-25(26)27(23(17(2)33)28(32)35)36-16-19-7-5-4-6-8-19/h4-12,14,22,34H,3,13,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one has a molecular weight of 553.43 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 58426761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).