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

C25H21ClF2N4O6 — CID 162684117

IUPAC[2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESNc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(N3CCOC3=O)c2F)C1
InChIInChI=1S/C25H21ClF2N4O6/c26-15-2-3-16(29)20(22(15)28)12-9-13-1-4-17(32(13)19(34)10-12)24(35)38-11-18(33)14-5-6-30-23(21(14)27)31-7-8-37-25(31)36/h2-3,5-6,10,13,17H,1,4,7-9,11,29H2/t13?,17-/m0/s1
InChIKeyTUEXZKLMGGTWCM-RUINGEJQSA-N
MW546.91 g/mol
LogP3.12
Rot. Bonds6

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

[2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684117) has the molecular formula C25H21ClF2N4O6 and a molecular weight of 546.91 g/mol. Its IUPAC name is [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684117
Molecular FormulaC25H21ClF2N4O6
Molecular Weight546.91 g/mol
Exact Mass546.11
IUPAC Name[2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESNc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(N3CCOC3=O)c2F)C1
InChIInChI=1S/C25H21ClF2N4O6/c26-15-2-3-16(29)20(22(15)28)12-9-13-1-4-17(32(13)19(34)10-12)24(35)38-11-18(33)14-5-6-30-23(21(14)27)31-7-8-37-25(31)36/h2-3,5-6,10,13,17H,1,4,7-9,11,29H2/t13?,17-/m0/s1
InChIKeyTUEXZKLMGGTWCM-RUINGEJQSA-N
XLogP3.12
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.91
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684117) is [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(N3CCOC3=O)c2F)C1.
What is the InChIKey of [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is TUEXZKLMGGTWCM-RUINGEJQSA-N. The full InChI is InChI=1S/C25H21ClF2N4O6/c26-15-2-3-16(29)20(22(15)28)12-9-13-1-4-17(32(13)19(34)10-12)24(35)38-11-18(33)14-5-6-30-23(21(14)27)31-7-8-37-25(31)36/h2-3,5-6,10,13,17H,1,4,7-9,11,29H2/t13?,17-/m0/s1.
What are the key properties of [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 546.91 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-2-(2-oxo-1,3-oxazolidin-3-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).