3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one

C23H22BrFN2O5 — CID 58426782

IUPAC3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one
SMILESCC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O
InChIInChI=1S/C23H22BrFN2O5/c1-12(28)17-21(29)19-20(27(22(17)30)10-16-11-31-23(2,3)32-16)18(24)14(9-26-19)8-13-4-6-15(25)7-5-13/h4-7,9,16,29H,8,10-11H2,1-3H3/t16-/m1/s1
InChIKeyLRQQPULNNOGRQI-MRXNPFEDSA-N
MW505.34 g/mol
LogP3.95
Rot. Bonds5

About 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one

3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one (PubChem CID 58426782) has the molecular formula C23H22BrFN2O5 and a molecular weight of 505.34 g/mol. Its IUPAC name is 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one
PubChem CID58426782
Molecular FormulaC23H22BrFN2O5
Molecular Weight505.34 g/mol
Exact Mass504.07
IUPAC Name3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one
SMILESCC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O
InChIInChI=1S/C23H22BrFN2O5/c1-12(28)17-21(29)19-20(27(22(17)30)10-16-11-31-23(2,3)32-16)18(24)14(9-26-19)8-13-4-6-15(25)7-5-13/h4-7,9,16,29H,8,10-11H2,1-3H3/t16-/m1/s1
InChIKeyLRQQPULNNOGRQI-MRXNPFEDSA-N
XLogP3.95
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one?
The IUPAC name of 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one (CID 58426782) is 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one?
The canonical SMILES for 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one is CC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O.
What is the InChIKey of 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one?
The InChIKey is LRQQPULNNOGRQI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22BrFN2O5/c1-12(28)17-21(29)19-20(27(22(17)30)10-16-11-31-23(2,3)32-16)18(24)14(9-26-19)8-13-4-6-15(25)7-5-13/h4-7,9,16,29H,8,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one?
3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one has a molecular weight of 505.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 58426782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).