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

C23H23FN6O3 — CID 16721058

IUPAC(5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C23H23FN6O3/c24-20-14-18(30-16-19(33-23(30)32)15-29-9-8-25-26-29)6-7-21(20)27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2/t19-/m0/s1
InChIKeyCUKPTMJXXTVPSU-IBGZPJMESA-N
MW450.47 g/mol
LogP2.40
Rot. Bonds5

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

(5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 16721058) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID16721058
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C23H23FN6O3/c24-20-14-18(30-16-19(33-23(30)32)15-29-9-8-25-26-29)6-7-21(20)27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2/t19-/m0/s1
InChIKeyCUKPTMJXXTVPSU-IBGZPJMESA-N
XLogP2.40
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.40
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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Related Compounds

(5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105381
(5R)-3-[4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105383
PH-027
CID 10089031
(5R)-3-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125748
(5R)-3-[3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125749
(5R)-3-[3-fluoro-4-[4-(3-nitrobenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125750
(5R)-3-[3-fluoro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125751
(5R)-3-[3-fluoro-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125752
(5R)-3-[4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125803
(5R)-3-[3-fluoro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16125804
(5R)-3-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16126504
(5R)-3-[3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 16126543

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 16721058) is (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C(c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is CUKPTMJXXTVPSU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-20-14-18(30-16-19(33-23(30)32)15-29-9-8-25-26-29)6-7-21(20)27-10-12-28(13-11-27)22(31)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2/t19-/m0/s1.
What are the key properties of (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 450.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 16721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).