ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane

C57H80F2N8O10 — CID 165072456

About ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane

ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane (PubChem CID 165072456) has the molecular formula C57H80F2N8O10 and a molecular weight of 1075.31 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane
• PubChem CID: 165072456
• Molecular Formula: C57H80F2N8O10
• Molecular Weight: 1075.31 g/mol
• Exact Mass: 1074.60
• IUPAC Name: ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane
• SMILES: C.C1CCOC1.CCOC(=O)C[C@@H](c1ccc(O)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.CO
• InChI: InChI=1S/C26H33FN4O4.C25H31FN4O4.C4H8O.CH4O.CH4/c1-3-35-24(32)17-22(19-9-11-23(34-2)21(27)16-19)31-15-14-30(26(31)33)13-5-7-20-10-8-18-6-4-12-28-25(18)29-20;1-2-34-23(32)16-21(18-8-10-22(31)20(26)15-18)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19;1-2-4-5-3-1;1-2;/h8-11,16,22H,3-7,12-15,17H2,1-2H3,(H,28,29);7-10,15,21,31H,2-6,11-14,16H2,1H3,(H,27,28);1-4H2;2H,1H3;1H4/t22-;21-;;;/m00.../s1
• InChIKey: SZMCXHMIPQJYRE-FOCAFGNKSA-N
• XLogP: 8.64
• TPSA: 208.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.31
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane?

The IUPAC name of ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane (CID 165072456) is ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane.

What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane?

The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane is C.C1CCOC1.CCOC(=O)C[C@@H](c1ccc(O)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.CO.

What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane?

The InChIKey is SZMCXHMIPQJYRE-FOCAFGNKSA-N. The full InChI is InChI=1S/C26H33FN4O4.C25H31FN4O4.C4H8O.CH4O.CH4/c1-3-35-24(32)17-22(19-9-11-23(34-2)21(27)16-19)31-15-14-30(26(31)33)13-5-7-20-10-8-18-6-4-12-28-25(18)29-20;1-2-34-23(32)16-21(18-8-10-22(31)20(26)15-18)30-14-13-29(25(30)33)12-4-6-19-9-7-17-5-3-11-27-24(17)28-19;1-2-4-5-3-1;1-2;/h8-11,16,22H,3-7,12-15,17H2,1-2H3,(H,28,29);7-10,15,21,31H,2-6,11-14,16H2,1H3,(H,27,28);1-4H2;2H,1H3;1H4/t22-;21-;;;/m00.../s1.

What are the key properties of ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane?

ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane has a molecular weight of 1075.31 g/mol, XLogP of 8.64, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane is sourced from PubChem (CID 165072456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).