(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C19H19FN6O3 — CID 173496827

IUPAC(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3=CC(=NO)CC3C2)c(F)c1
InChIInChI=1S/C19H19FN6O3/c20-17-7-15(26-11-16(29-19(26)27)10-25-4-3-21-23-25)1-2-18(17)24-8-12-5-14(22-28)6-13(12)9-24/h1-5,7,13,16,28H,6,8-11H2/t13?,16-/m0/s1
InChIKeyZGPRWELNSLCYQO-VYIIXAMBSA-N
MW398.40 g/mol
LogP2.04
Rot. Bonds4

About (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 173496827) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID173496827
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3=CC(=NO)CC3C2)c(F)c1
InChIInChI=1S/C19H19FN6O3/c20-17-7-15(26-11-16(29-19(26)27)10-25-4-3-21-23-25)1-2-18(17)24-8-12-5-14(22-28)6-13(12)9-24/h1-5,7,13,16,28H,6,8-11H2/t13?,16-/m0/s1
InChIKeyZGPRWELNSLCYQO-VYIIXAMBSA-N
XLogP2.04
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboximidamide
CID 71472776
(5R)-3-[4-[4-(2,2-dichloroacetyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162661201
(5R)-3-[3-fluoro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
2-[2-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]acetonitrile
CID 71595486
3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 76734453
(5R)-3-[3-fluoro-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58746161
(5R)-3-[3-fluoro-4-(4-hexanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24881596
3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 68936048

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 173496827) is (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3=CC(=NO)CC3C2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is ZGPRWELNSLCYQO-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H19FN6O3/c20-17-7-15(26-11-16(29-19(26)27)10-25-4-3-21-23-25)1-2-18(17)24-8-12-5-14(22-28)6-13(12)9-24/h1-5,7,13,16,28H,6,8-11H2/t13?,16-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 398.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-(5-hydroxyimino-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 173496827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).