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

C25H26FN5O3 — CID 87053593

IUPAC(3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1C
InChIInChI=1S/C25H26FN5O3/c1-16-3-4-19(13-17(16)2)24(32)29-9-11-30(12-10-29)25(33)23-21-15-34-22(14-31(21)28-27-23)18-5-7-20(26)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyPJVMJJVNQNLSLR-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.90
Rot. Bonds3

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

(3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 87053593) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID87053593
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1C
InChIInChI=1S/C25H26FN5O3/c1-16-3-4-19(13-17(16)2)24(32)29-9-11-30(12-10-29)25(33)23-21-15-34-22(14-31(21)28-27-23)18-5-7-20(26)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyPJVMJJVNQNLSLR-UHFFFAOYSA-N
XLogP2.90
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (CID 87053593) is (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(F)cc3)C4)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is PJVMJJVNQNLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-16-3-4-19(13-17(16)2)24(32)29-9-11-30(12-10-29)25(33)23-21-15-34-22(14-31(21)28-27-23)18-5-7-20(26)8-6-18/h3-8,13,22H,9-12,14-15H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 463.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87053593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).