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

C22H21ClN6O3 — CID 87053621

IUPAC[4-[6-(4-chlorophenyl)-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(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C22H21ClN6O3/c23-16-6-4-15(5-7-16)19-13-29-18(14-32-19)20(25-26-29)22(31)28-11-9-27(10-12-28)21(30)17-3-1-2-8-24-17/h1-8,19H,9-14H2
InChIKeySNGZEJJOZWHTHV-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.20
Rot. Bonds3

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

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 87053621) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is [4-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID87053621
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name[4-[6-(4-chlorophenyl)-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(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C22H21ClN6O3/c23-16-6-4-15(5-7-16)19-13-29-18(14-32-19)20(25-26-29)22(31)28-11-9-27(10-12-28)21(30)17-3-1-2-8-24-17/h1-8,19H,9-14H2
InChIKeySNGZEJJOZWHTHV-UHFFFAOYSA-N
XLogP2.20
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 87053621) is [4-[6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is SNGZEJJOZWHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c23-16-6-4-15(5-7-16)19-13-29-18(14-32-19)20(25-26-29)22(31)28-11-9-27(10-12-28)21(30)17-3-1-2-8-24-17/h1-8,19H,9-14H2.
What are the key properties of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 452.90 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 87053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).