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

C30H28BrFN2O5 — CID 58426771

About 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-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-phenylmethoxy-1,5-naphthyridin-2-one (PubChem CID 58426771) has the molecular formula C30H28BrFN2O5 and a molecular weight of 595.47 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-phenylmethoxy-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
• PubChem CID: 58426771
• Molecular Formula: C30H28BrFN2O5
• Molecular Weight: 595.47 g/mol
• Exact Mass: 594.12
• IUPAC Name: 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
• SMILES: CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O
• InChI: InChI=1S/C30H28BrFN2O5/c1-18(35)24-28(37-16-20-7-5-4-6-8-20)26-27(34(29(24)36)15-23-17-38-30(2,3)39-23)25(31)21(14-33-26)13-19-9-11-22(32)12-10-19/h4-12,14,23H,13,15-17H2,1-3H3/t23-/m1/s1
• InChIKey: XCOHGTYUVIYAGI-HSZRJFAPSA-N
• XLogP: 5.82
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-phenylmethoxy-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-phenylmethoxy-1,5-naphthyridin-2-one (CID 58426771) is 3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-1,5-naphthyridin-2-one is CC(=O)c1c(OCc2ccccc2)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-phenylmethoxy-1,5-naphthyridin-2-one?

The InChIKey is XCOHGTYUVIYAGI-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28BrFN2O5/c1-18(35)24-28(37-16-20-7-5-4-6-8-20)26-27(34(29(24)36)15-23-17-38-30(2,3)39-23)25(31)21(14-33-26)13-19-9-11-22(32)12-10-19/h4-12,14,23H,13,15-17H2,1-3H3/t23-/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-phenylmethoxy-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-phenylmethoxy-1,5-naphthyridin-2-one has a molecular weight of 595.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 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-phenylmethoxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 58426771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).