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

C24H23ClFN5O3 — CID 87053608

IUPAC1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C24H23ClFN5O3/c25-18-5-3-17(4-6-18)21-14-31-20(15-34-21)23(27-28-31)24(33)30-11-9-29(10-12-30)22(32)13-16-1-7-19(26)8-2-16/h1-8,21H,9-15H2
InChIKeyWLZAEDCFCATCFT-UHFFFAOYSA-N
MW483.93 g/mol
LogP2.87
Rot. Bonds4

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

1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 87053608) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID87053608
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C24H23ClFN5O3/c25-18-5-3-17(4-6-18)21-14-31-20(15-34-21)23(27-28-31)24(33)30-11-9-29(10-12-30)22(32)13-16-1-7-19(26)8-2-16/h1-8,21H,9-15H2
InChIKeyWLZAEDCFCATCFT-UHFFFAOYSA-N
XLogP2.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 87053608) is 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is WLZAEDCFCATCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c25-18-5-3-17(4-6-18)21-14-31-20(15-34-21)23(27-28-31)24(33)30-11-9-29(10-12-30)22(32)13-16-1-7-19(26)8-2-16/h1-8,21H,9-15H2.
What are the key properties of 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 483.93 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 87053608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).