ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate

C27H29FN4O4 — CID 142589767

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate (PubChem CID 142589767) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
• PubChem CID: 142589767
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(-c3ccc4c(n3)NCCC4)cc2C1=O
• InChI: InChI=1S/C27H29FN4O4/c1-3-36-25(33)15-22(18-7-9-24(35-2)20(28)13-18)32-12-11-31-16-19(14-23(31)27(32)34)21-8-6-17-5-4-10-29-26(17)30-21/h6-9,13-14,16,22H,3-5,10-12,15H2,1-2H3,(H,29,30)/t22-/m0/s1
• InChIKey: YIFCOJFLUWRQRX-QFIPXVFZSA-N
• XLogP: 4.21
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?

The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate (CID 142589767) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate.

What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?

The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(-c3ccc4c(n3)NCCC4)cc2C1=O.

What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?

The InChIKey is YIFCOJFLUWRQRX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-3-36-25(33)15-22(18-7-9-24(35-2)20(28)13-18)32-12-11-31-16-19(14-23(31)27(32)34)21-8-6-17-5-4-10-29-26(17)30-21/h6-9,13-14,16,22H,3-5,10-12,15H2,1-2H3,(H,29,30)/t22-/m0/s1.

What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate has a molecular weight of 492.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate is sourced from PubChem (CID 142589767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).