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

C22H22N6O3 — CID 87053523

IUPAC[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H22N6O3/c29-21(17-7-4-8-23-13-17)26-9-11-27(12-10-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2
InChIKeyDCRKWYMPMZHLAJ-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-3-ylmethanone

[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 87053523) 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-3-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-3-ylmethanone
PubChem CID87053523
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-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H22N6O3/c29-21(17-7-4-8-23-13-17)26-9-11-27(12-10-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2
InChIKeyDCRKWYMPMZHLAJ-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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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-3-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-3-ylmethanone (CID 87053523) is [4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-3-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-3-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-3-ylmethanone is O=C(c1cccnc1)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-3-ylmethanone?
The InChIKey is DCRKWYMPMZHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-21(17-7-4-8-23-13-17)26-9-11-27(12-10-26)22(30)20-18-15-31-19(14-28(18)25-24-20)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2.
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-3-ylmethanone?
[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-3-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-3-ylmethanone is sourced from PubChem (CID 87053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).