[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

C24H26FN5O2 — CID 91890743

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)c1
InChIInChI=1S/C24H26FN5O2/c1-16-3-4-17(2)20(13-16)28-9-11-29(12-10-28)24(31)23-21-15-32-22(14-30(21)27-26-23)18-5-7-19(25)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyOGWPMHZFEHDFIU-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.27
Rot. Bonds3

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (PubChem CID 91890743) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
PubChem CID91890743
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)c1
InChIInChI=1S/C24H26FN5O2/c1-16-3-4-17(2)20(13-16)28-9-11-29(12-10-28)24(31)23-21-15-32-22(14-30(21)27-26-23)18-5-7-19(25)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyOGWPMHZFEHDFIU-UHFFFAOYSA-N
XLogP3.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone with MolForge

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Related Compounds

[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 125125795
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890756
(2,4-dimethylphenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
CID 87053647
[4-(2-fluorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890761
(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
CID 125127044
N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 87053786
(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053575
(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053538
[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 87053663
(6S)-N-(3-fluoro-4-methylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126540
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758
1-[4-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 87053689

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (CID 91890743) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The InChIKey is OGWPMHZFEHDFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-16-3-4-17(2)20(13-16)28-9-11-29(12-10-28)24(31)23-21-15-32-22(14-30(21)27-26-23)18-5-7-19(25)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone has a molecular weight of 435.50 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is sourced from PubChem (CID 91890743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).