(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

C23H25FN6O4 — CID 139799634

IUPAC(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O4/c24-20-12-18(30-14-19(13-26-27-25)34-23(30)32)6-7-21(20)28-8-10-29(11-9-28)22(31)16-33-15-17-4-2-1-3-5-17/h1-7,12,19H,8-11,13-16H2/t19-/m0/s1
InChIKeyYGLBQFKZHRZLEK-IBGZPJMESA-N
MW468.49 g/mol
LogP3.33
Rot. Bonds8

About (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 139799634) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID139799634
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC Name(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN6O4/c24-20-12-18(30-14-19(13-26-27-25)34-23(30)32)6-7-21(20)28-8-10-29(11-9-28)22(31)16-33-15-17-4-2-1-3-5-17/h1-7,12,19H,8-11,13-16H2/t19-/m0/s1
InChIKeyYGLBQFKZHRZLEK-IBGZPJMESA-N
XLogP3.33
TPSA111.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 91512763
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;tert-butyl N-[[(5S)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;molecular hydrogen
CID 162032093
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 10151641
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
(5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid
CID 91199935
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 70195606
N-[[(5S)-3-[3-fluoro-4-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10187923

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 139799634) is (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is YGLBQFKZHRZLEK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN6O4/c24-20-12-18(30-14-19(13-26-27-25)34-23(30)32)6-7-21(20)28-8-10-29(11-9-28)22(31)16-33-15-17-4-2-1-3-5-17/h1-7,12,19H,8-11,13-16H2/t19-/m0/s1.
What are the key properties of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 468.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139799634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).