(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C18H22FN7O4 — CID 25253624

IUPAC(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(CO)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1
InChIInChI=1S/C18H22FN7O4/c19-15-9-13(25-11-14(30-18(25)29)10-24-6-3-20-22-24)1-2-16(15)23-5-4-21-26(8-7-23)17(28)12-27/h1-3,6,9,14,21,27H,4-5,7-8,10-12H2/t14-/m0/s1
InChIKeyILGWSCGSMRVBMP-AWEZNQCLSA-N
MW419.42 g/mol
LogP-0.41
Rot. Bonds5

About (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25253624) has the molecular formula C18H22FN7O4 and a molecular weight of 419.42 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID25253624
Molecular FormulaC18H22FN7O4
Molecular Weight419.42 g/mol
Exact Mass419.17
IUPAC Name(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(CO)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1
InChIInChI=1S/C18H22FN7O4/c19-15-9-13(25-11-14(30-18(25)29)10-24-6-3-20-22-24)1-2-16(15)23-5-4-21-26(8-7-23)17(28)12-27/h1-3,6,9,14,21,27H,4-5,7-8,10-12H2/t14-/m0/s1
InChIKeyILGWSCGSMRVBMP-AWEZNQCLSA-N
XLogP-0.41
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 5-0.41
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 (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 25253624) is (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C(CO)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is ILGWSCGSMRVBMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN7O4/c19-15-9-13(25-11-14(30-18(25)29)10-24-6-3-20-22-24)1-2-16(15)23-5-4-21-26(8-7-23)17(28)12-27/h1-3,6,9,14,21,27H,4-5,7-8,10-12H2/t14-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 419.42 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25253624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).