[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate

C26H40FN3O6 — CID 166688078

IUPAC[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate
SMILESCCCCCCC(=O)ON(C[C@H]1CN(c2ccc(NCCO)c(F)c2)C(=O)O1)C(=O)CCCCCC
InChIInChI=1S/C26H40FN3O6/c1-3-5-7-9-11-24(32)30(36-25(33)12-10-8-6-4-2)19-21-18-29(26(34)35-21)20-13-14-23(22(27)17-20)28-15-16-31/h13-14,17,21,28,31H,3-12,15-16,18-19H2,1-2H3/t21-/m1/s1
InChIKeyCRPITAVPLBYUSH-OAQYLSRUSA-N
MW509.62 g/mol
LogP4.78
Rot. Bonds16

About [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate

[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate (PubChem CID 166688078) has the molecular formula C26H40FN3O6 and a molecular weight of 509.62 g/mol. Its IUPAC name is [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate.

Molecular Properties

Compound Name[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate
PubChem CID166688078
Molecular FormulaC26H40FN3O6
Molecular Weight509.62 g/mol
Exact Mass509.29
IUPAC Name[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate
SMILESCCCCCCC(=O)ON(C[C@H]1CN(c2ccc(NCCO)c(F)c2)C(=O)O1)C(=O)CCCCCC
InChIInChI=1S/C26H40FN3O6/c1-3-5-7-9-11-24(32)30(36-25(33)12-10-8-6-4-2)19-21-18-29(26(34)35-21)20-13-14-23(22(27)17-20)28-15-16-31/h13-14,17,21,28,31H,3-12,15-16,18-19H2,1-2H3/t21-/m1/s1
InChIKeyCRPITAVPLBYUSH-OAQYLSRUSA-N
XLogP4.78
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-hydroxypentanamide
CID 162459116
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[2-(2-hydroxyethoxy)ethyl-methoxyamino]ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89072895
O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate
CID 143613153
(5S)-3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 58361744
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
CID 142898165
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
N-[[(5S)-3-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58361767
2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
3-(4-ethynyl-3-fluorophenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 89014870

Frequently Asked Questions

What is the IUPAC name of [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate?
The IUPAC name of [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate (CID 166688078) is [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate.
What is the SMILES notation for [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate?
The canonical SMILES for [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate is CCCCCCC(=O)ON(C[C@H]1CN(c2ccc(NCCO)c(F)c2)C(=O)O1)C(=O)CCCCCC.
What is the InChIKey of [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate?
The InChIKey is CRPITAVPLBYUSH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H40FN3O6/c1-3-5-7-9-11-24(32)30(36-25(33)12-10-8-6-4-2)19-21-18-29(26(34)35-21)20-13-14-23(22(27)17-20)28-15-16-31/h13-14,17,21,28,31H,3-12,15-16,18-19H2,1-2H3/t21-/m1/s1.
What are the key properties of [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate?
[[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate has a molecular weight of 509.62 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-heptanoylamino] heptanoate is sourced from PubChem (CID 166688078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).