(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C18H21FN6O3 — CID 24862943

IUPAC(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C18H21FN6O3/c1-13(26)22-6-8-23(9-7-22)17-3-2-14(10-16(17)19)25-12-15(28-18(25)27)11-24-5-4-20-21-24/h2-5,10,15H,6-9,11-12H2,1H3/t15-/m0/s1
InChIKeyDCKUADNWBVLNDJ-HNNXBMFYSA-N
MW388.40 g/mol
LogP1.11
Rot. Bonds4

About (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 24862943) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID24862943
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C18H21FN6O3/c1-13(26)22-6-8-23(9-7-22)17-3-2-14(10-16(17)19)25-12-15(28-18(25)27)11-24-5-4-20-21-24/h2-5,10,15H,6-9,11-12H2,1H3/t15-/m0/s1
InChIKeyDCKUADNWBVLNDJ-HNNXBMFYSA-N
XLogP1.11
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 24862943) is (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is DCKUADNWBVLNDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-13(26)22-6-8-23(9-7-22)17-3-2-14(10-16(17)19)25-12-15(28-18(25)27)11-24-5-4-20-21-24/h2-5,10,15H,6-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 388.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 24862943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).