[1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C27H23ClF2N6O6 — CID 162684226

About [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684226) has the molecular formula C27H23ClF2N6O6 and a molecular weight of 600.97 g/mol. Its IUPAC name is [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

• Compound Name: [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• PubChem CID: 162684226
• Molecular Formula: C27H23ClF2N6O6
• Molecular Weight: 600.97 g/mol
• Exact Mass: 600.13
• IUPAC Name: [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• SMILES: CC(=O)OCc1nccc(C(=O)C(C)OC(=O)C2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N23)c1F
• InChI: InChI=1S/C27H23ClF2N6O6/c1-13(26(39)17-7-8-31-19(24(17)29)11-41-14(2)37)42-27(40)21-5-3-16-9-15(10-22(38)36(16)21)23-20(35-12-32-33-34-35)6-4-18(28)25(23)30/h4,6-8,10,12-13,16,21H,3,5,9,11H2,1-2H3/t13?,16-,21?/m1/s1
• InChIKey: QALSUEBIHQTQJD-PCIUKOCSSA-N
• XLogP: 3.01
• TPSA: 146.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The IUPAC name of [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684226) is [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

What is the SMILES notation for [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The canonical SMILES for [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CC(=O)OCc1nccc(C(=O)C(C)OC(=O)C2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N23)c1F.

What is the InChIKey of [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The InChIKey is QALSUEBIHQTQJD-PCIUKOCSSA-N. The full InChI is InChI=1S/C27H23ClF2N6O6/c1-13(26(39)17-7-8-31-19(24(17)29)11-41-14(2)37)42-27(40)21-5-3-16-9-15(10-22(38)36(16)21)23-20(35-12-32-33-34-35)6-4-18(28)25(23)30/h4,6-8,10,12-13,16,21H,3,5,9,11H2,1-2H3/t13?,16-,21?/m1/s1.

What are the key properties of [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

[1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 600.97 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).