2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile

C19H21FN6O2 — CID 91259488

IUPAC2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1[C@H]2CN(c3ccc(N4C(=O)OC[C@H]4CN=[N+]=[N-])cc3F)C[C@@H]12
InChIInChI=1S/C19H21FN6O2/c1-19(2,10-21)17-13-7-25(8-14(13)17)16-4-3-11(5-15(16)20)26-12(6-23-24-22)9-28-18(26)27/h3-5,12-14,17H,6-9H2,1-2H3/t12-,13-,14+,17?/m1/s1
InChIKeyHRXVYMWMRZEIGO-CXLVCKKSSA-N
MW384.42 g/mol
LogP3.69
Rot. Bonds5

About 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile

2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile (PubChem CID 91259488) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile
PubChem CID91259488
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1[C@H]2CN(c3ccc(N4C(=O)OC[C@H]4CN=[N+]=[N-])cc3F)C[C@@H]12
InChIInChI=1S/C19H21FN6O2/c1-19(2,10-21)17-13-7-25(8-14(13)17)16-4-3-11(5-15(16)20)26-12(6-23-24-22)9-28-18(26)27/h3-5,12-14,17H,6-9H2,1-2H3/t12-,13-,14+,17?/m1/s1
InChIKeyHRXVYMWMRZEIGO-CXLVCKKSSA-N
XLogP3.69
TPSA105.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
N-[[(4S)-3-[3-fluoro-4-(4-nitrosopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 54525233
6-[4-[2-fluoro-4-[(4R)-2-oxo-4-(pyrazin-2-yloxymethyl)-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 70205193
1-[4-[(4S)-4-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile
CID 67550411
5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 139776509
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
5-(azidomethyl)-3-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 18378824

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile (CID 91259488) is 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile is CC(C)(C#N)C1[C@H]2CN(c3ccc(N4C(=O)OC[C@H]4CN=[N+]=[N-])cc3F)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile?
The InChIKey is HRXVYMWMRZEIGO-CXLVCKKSSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-19(2,10-21)17-13-7-25(8-14(13)17)16-4-3-11(5-15(16)20)26-12(6-23-24-22)9-28-18(26)27/h3-5,12-14,17H,6-9H2,1-2H3/t12-,13-,14+,17?/m1/s1.
What are the key properties of 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile?
2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile has a molecular weight of 384.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[4-[(4R)-4-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 91259488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).