methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate

C18H21FN6O3 — CID 10293616

IUPACmethyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN6O3/c1-27-18(26)24-8-6-23(7-9-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-25-5-4-20-22-25/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyYGXNYRJAASIWFQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.50
Rot. Bonds4

About methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate

methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 10293616) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID10293616
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Namemethyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN6O3/c1-27-18(26)24-8-6-23(7-9-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-25-5-4-20-22-25/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyYGXNYRJAASIWFQ-UHFFFAOYSA-N
XLogP1.50
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate (CID 10293616) is methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1.
What is the InChIKey of methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is YGXNYRJAASIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-27-18(26)24-8-6-23(7-9-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-25-5-4-20-22-25/h2-5,10,14H,6-9,11-12H2,1H3.
What are the key properties of methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate?
methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10293616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).