benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate

C30H30F2N4O5 — CID 68942958

IUPACbenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)OCc4ccccc4)c(F)c3N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C30H30F2N4O5/c1-19(37)34-16-22-17-36(30(39)41-22)21-7-8-23(26(31)15-21)24-9-10-25(27(32)28(24)35-13-11-33-12-14-35)29(38)40-18-20-5-3-2-4-6-20/h2-10,15,22,33H,11-14,16-18H2,1H3,(H,34,37)
InChIKeyZVMSGULQFLGLQS-UHFFFAOYSA-N
MW564.59 g/mol
LogP3.86
Rot. Bonds8

About benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate

benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate (PubChem CID 68942958) has the molecular formula C30H30F2N4O5 and a molecular weight of 564.59 g/mol. Its IUPAC name is benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate
PubChem CID68942958
Molecular FormulaC30H30F2N4O5
Molecular Weight564.59 g/mol
Exact Mass564.22
IUPAC Namebenzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)OCc4ccccc4)c(F)c3N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C30H30F2N4O5/c1-19(37)34-16-22-17-36(30(39)41-22)21-7-8-23(26(31)15-21)24-9-10-25(27(32)28(24)35-13-11-33-12-14-35)29(38)40-18-20-5-3-2-4-6-20/h2-10,15,22,33H,11-14,16-18H2,1H3,(H,34,37)
InChIKeyZVMSGULQFLGLQS-UHFFFAOYSA-N
XLogP3.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate?
The IUPAC name of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate (CID 68942958) is benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate.
What is the SMILES notation for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate?
The canonical SMILES for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate is CC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)OCc4ccccc4)c(F)c3N3CCNCC3)c(F)c2)C(=O)O1.
What is the InChIKey of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate?
The InChIKey is ZVMSGULQFLGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c1-19(37)34-16-22-17-36(30(39)41-22)21-7-8-23(26(31)15-21)24-9-10-25(27(32)28(24)35-13-11-33-12-14-35)29(38)40-18-20-5-3-2-4-6-20/h2-10,15,22,33H,11-14,16-18H2,1H3,(H,34,37).
What are the key properties of benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate?
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate has a molecular weight of 564.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate is sourced from PubChem (CID 68942958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).