[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate

C22H25FN6O7 — CID 15541054

IUPAC[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(N)=O)no4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O7/c1-13(30)25-10-16-11-29(22(33)35-16)15-2-3-18(17(23)9-15)27-4-6-28(7-5-27)20(31)19-8-14(26-36-19)12-34-21(24)32/h2-3,8-9,16H,4-7,10-12H2,1H3,(H2,24,32)(H,25,30)/t16-/m0/s1
InChIKeyUQEWFBJPGKYCAM-INIZCTEOSA-N
MW504.48 g/mol
LogP0.83
Rot. Bonds7

About [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate

[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate (PubChem CID 15541054) has the molecular formula C22H25FN6O7 and a molecular weight of 504.48 g/mol. Its IUPAC name is [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate
PubChem CID15541054
Molecular FormulaC22H25FN6O7
Molecular Weight504.48 g/mol
Exact Mass504.18
IUPAC Name[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(N)=O)no4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O7/c1-13(30)25-10-16-11-29(22(33)35-16)15-2-3-18(17(23)9-15)27-4-6-28(7-5-27)20(31)19-8-14(26-36-19)12-34-21(24)32/h2-3,8-9,16H,4-7,10-12H2,1H3,(H2,24,32)(H,25,30)/t16-/m0/s1
InChIKeyUQEWFBJPGKYCAM-INIZCTEOSA-N
XLogP0.83
TPSA160.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate?
The IUPAC name of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate (CID 15541054) is [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate.
What is the SMILES notation for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate?
The canonical SMILES for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(N)=O)no4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate?
The InChIKey is UQEWFBJPGKYCAM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN6O7/c1-13(30)25-10-16-11-29(22(33)35-16)15-2-3-18(17(23)9-15)27-4-6-28(7-5-27)20(31)19-8-14(26-36-19)12-34-21(24)32/h2-3,8-9,16H,4-7,10-12H2,1H3,(H2,24,32)(H,25,30)/t16-/m0/s1.
What are the key properties of [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate?
[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate has a molecular weight of 504.48 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazol-3-yl]methyl carbamate is sourced from PubChem (CID 15541054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).