tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate

C26H32FN5O5 — CID 67630088

IUPACtert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(c4ccc(C(=O)OC(C)(C)C)cn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H32FN5O5/c1-17(33)28-15-20-16-32(25(35)36-20)19-6-7-22(21(27)13-19)30-9-11-31(12-10-30)23-8-5-18(14-29-23)24(34)37-26(2,3)4/h5-8,13-14,20H,9-12,15-16H2,1-4H3,(H,28,33)
InChIKeyQESOVXVMWCDVCA-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate

tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67630088) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67630088
Molecular FormulaC26H32FN5O5
Molecular Weight513.57 g/mol
Exact Mass513.24
IUPAC Nametert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(c4ccc(C(=O)OC(C)(C)C)cn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H32FN5O5/c1-17(33)28-15-20-16-32(25(35)36-20)19-6-7-22(21(27)13-19)30-9-11-31(12-10-30)23-8-5-18(14-29-23)24(34)37-26(2,3)4/h5-8,13-14,20H,9-12,15-16H2,1-4H3,(H,28,33)
InChIKeyQESOVXVMWCDVCA-UHFFFAOYSA-N
XLogP2.96
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67630088) is tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate is CC(=O)NCC1CN(c2ccc(N3CCN(c4ccc(C(=O)OC(C)(C)C)cn4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QESOVXVMWCDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-17(33)28-15-20-16-32(25(35)36-20)19-6-7-22(21(27)13-19)30-9-11-31(12-10-30)23-8-5-18(14-29-23)24(34)37-26(2,3)4/h5-8,13-14,20H,9-12,15-16H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate?
tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67630088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).