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

C26H21ClF2N6O6 — CID 162681181

IUPAC[2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(=O)OCc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C26H21ClF2N6O6/c1-13(36)40-10-18-24(28)16(6-7-30-18)21(37)11-41-26(39)20-4-2-15-8-14(9-22(38)35(15)20)23-19(34-12-31-32-33-34)5-3-17(27)25(23)29/h3,5-7,9,12,15,20H,2,4,8,10-11H2,1H3/t15?,20-/m0/s1
InChIKeyCORABQYUVMRDJX-MBABXSBOSA-N
MW586.94 g/mol
LogP2.62
Rot. Bonds8

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

[2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162681181) has the molecular formula C26H21ClF2N6O6 and a molecular weight of 586.94 g/mol. Its IUPAC name is [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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[2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162681181
Molecular FormulaC26H21ClF2N6O6
Molecular Weight586.94 g/mol
Exact Mass586.12
IUPAC Name[2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(=O)OCc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C26H21ClF2N6O6/c1-13(36)40-10-18-24(28)16(6-7-30-18)21(37)11-41-26(39)20-4-2-15-8-14(9-22(38)35(15)20)23-19(34-12-31-32-33-34)5-3-17(27)25(23)29/h3,5-7,9,12,15,20H,2,4,8,10-11H2,1H3/t15?,20-/m0/s1
InChIKeyCORABQYUVMRDJX-MBABXSBOSA-N
XLogP2.62
TPSA146.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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 [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162681181) is [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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 [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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 [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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)COC(=O)[C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)c1F.
What is the InChIKey of [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is CORABQYUVMRDJX-MBABXSBOSA-N. The full InChI is InChI=1S/C26H21ClF2N6O6/c1-13(36)40-10-18-24(28)16(6-7-30-18)21(37)11-41-26(39)20-4-2-15-8-14(9-22(38)35(15)20)23-19(34-12-31-32-33-34)5-3-17(27)25(23)29/h3,5-7,9,12,15,20H,2,4,8,10-11H2,1H3/t15?,20-/m0/s1.
What are the key properties of [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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 586.94 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S)-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 162681181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).