benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate

C29H30FN5O5 — CID 10187426

IUPACbenzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H30FN5O5/c1-20(36)31-17-24-18-35(29(38)40-24)23-8-9-25(26(30)15-23)22-7-10-27(32-16-22)33-11-13-34(14-12-33)28(37)39-19-21-5-3-2-4-6-21/h2-10,15-16,24H,11-14,17-19H2,1H3,(H,31,36)/t24-/m0/s1
InChIKeyCNKUCIIZIVVZSE-DEOSSOPVSA-N
MW547.59 g/mol
LogP3.81
Rot. Bonds7

About benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 10187426) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID10187426
Molecular FormulaC29H30FN5O5
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Namebenzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H30FN5O5/c1-20(36)31-17-24-18-35(29(38)40-24)23-8-9-25(26(30)15-23)22-7-10-27(32-16-22)33-11-13-34(14-12-33)28(37)39-19-21-5-3-2-4-6-21/h2-10,15-16,24H,11-14,17-19H2,1H3,(H,31,36)/t24-/m0/s1
InChIKeyCNKUCIIZIVVZSE-DEOSSOPVSA-N
XLogP3.81
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 10187426) is benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CNKUCIIZIVVZSE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-20(36)31-17-24-18-35(29(38)40-24)23-8-9-25(26(30)15-23)22-7-10-27(32-16-22)33-11-13-34(14-12-33)28(37)39-19-21-5-3-2-4-6-21/h2-10,15-16,24H,11-14,17-19H2,1H3,(H,31,36)/t24-/m0/s1.
What are the key properties of benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 547.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 10187426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).