2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone

C25H26FN5O4 — CID 87053646

IUPAC2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1
InChIInChI=1S/C25H26FN5O4/c1-34-20-7-5-18(6-8-20)22-15-31-21(16-35-22)24(27-28-31)25(33)30-11-9-29(10-12-30)23(32)14-17-3-2-4-19(26)13-17/h2-8,13,22H,9-12,14-16H2,1H3
InChIKeyNIKKPNCVVFMWHO-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.22
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 87053646) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID87053646
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1
InChIInChI=1S/C25H26FN5O4/c1-34-20-7-5-18(6-8-20)22-15-31-21(16-35-22)24(27-28-31)25(33)30-11-9-29(10-12-30)23(32)14-17-3-2-4-19(26)13-17/h2-8,13,22H,9-12,14-16H2,1H3
InChIKeyNIKKPNCVVFMWHO-UHFFFAOYSA-N
XLogP2.22
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone (CID 87053646) is 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone is COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NIKKPNCVVFMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-34-20-7-5-18(6-8-20)22-15-31-21(16-35-22)24(27-28-31)25(33)30-11-9-29(10-12-30)23(32)14-17-3-2-4-19(26)13-17/h2-8,13,22H,9-12,14-16H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 479.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 87053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).