[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone

C22H22N6O3 — CID 87053561

IUPAC[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H22N6O3/c29-21(17-8-4-5-9-23-17)26-10-12-27(13-11-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-6-2-1-3-7-16/h1-9,19H,10-15H2
InChIKeyVNGXFCQZBMMEBY-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.54
Rot. Bonds3

About [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone

[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 87053561) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID87053561
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H22N6O3/c29-21(17-8-4-5-9-23-17)26-10-12-27(13-11-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-6-2-1-3-7-16/h1-9,19H,10-15H2
InChIKeyVNGXFCQZBMMEBY-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 87053621
[(6S)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128147
[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128148
phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573
2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone
CID 87053549
(2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053566
[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128968
(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-methoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053571
(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053532
(5-chloro-2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053534
(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

Frequently Asked Questions

What is the IUPAC name of [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone (CID 87053561) is [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1.
What is the InChIKey of [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is VNGXFCQZBMMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-21(17-8-4-5-9-23-17)26-10-12-27(13-11-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-6-2-1-3-7-16/h1-9,19H,10-15H2.
What are the key properties of [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 418.46 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 87053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).