3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C23H22FN5O5 — CID 73086611

IUPAC3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CO)(CO)C3)cc2)c(F)c1
InChIInChI=1S/C23H22FN5O5/c24-20-9-17(29-12-18(33-22(29)32)11-28-8-7-25-27-28)5-6-19(20)15-1-3-16(4-2-15)21-10-23(13-30,14-31)34-26-21/h1-9,18,30-31H,10-14H2
InChIKeyHBOVJWMBFHDGNB-UHFFFAOYSA-N
MW467.46 g/mol
LogP1.96
Rot. Bonds7

About 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 73086611) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID73086611
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CO)(CO)C3)cc2)c(F)c1
InChIInChI=1S/C23H22FN5O5/c24-20-9-17(29-12-18(33-22(29)32)11-28-8-7-25-27-28)5-6-19(20)15-1-3-16(4-2-15)21-10-23(13-30,14-31)34-26-21/h1-9,18,30-31H,10-14H2
InChIKeyHBOVJWMBFHDGNB-UHFFFAOYSA-N
XLogP1.96
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-3-[4-[4-[5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10101342
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749414
(5R)-3-[4-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-3-fluorophenyl]-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 58653760
(5R)-3-[3-fluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 91314521
(5R)-3-[3-fluoro-4-[4-(imidazol-1-ylmethyl)phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11690245
3-[3-fluoro-4-[6-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 73445534
(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11177823
(5R)-3-[3-fluoro-4-[6-[5-(1-hydroxycyclopentyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58653741
3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile
CID 11718711
(5R)-3-[3-fluoro-4-[6-[(1S)-1-methoxyethyl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626437
(5R)-3-[3-fluoro-4-[6-[(5S)-5-(2,2,4,4-tetramethylpentan-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 90686320
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 73086611) is 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NOC(CO)(CO)C3)cc2)c(F)c1.
What is the InChIKey of 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is HBOVJWMBFHDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5/c24-20-9-17(29-12-18(33-22(29)32)11-28-8-7-25-27-28)5-6-19(20)15-1-3-16(4-2-15)21-10-23(13-30,14-31)34-26-21/h1-9,18,30-31H,10-14H2.
What are the key properties of 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 467.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 73086611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).