[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H21F2N5O2 — CID 125125795

IUPAC[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1nnn2c1CO[C@H](c1ccc(F)cc1)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H21F2N5O2/c23-16-7-5-15(6-8-16)20-13-29-19(14-31-20)21(25-26-29)22(30)28-11-9-27(10-12-28)18-4-2-1-3-17(18)24/h1-8,20H,9-14H2/t20-/m0/s1
InChIKeyAHOQBXFUGNXTDK-FQEVSTJZSA-N
MW425.44 g/mol
LogP2.79
Rot. Bonds3

About [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 125125795) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID125125795
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1nnn2c1CO[C@H](c1ccc(F)cc1)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H21F2N5O2/c23-16-7-5-15(6-8-16)20-13-29-19(14-31-20)21(25-26-29)22(30)28-11-9-27(10-12-28)18-4-2-1-3-17(18)24/h1-8,20H,9-14H2/t20-/m0/s1
InChIKeyAHOQBXFUGNXTDK-FQEVSTJZSA-N
XLogP2.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890761
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
CID 91890743
(2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053566
(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
phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573
[(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
(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
[(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
[(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
[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
CID 91890722
6-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893742
[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

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 125125795) is [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1nnn2c1CO[C@H](c1ccc(F)cc1)C2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is AHOQBXFUGNXTDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-16-7-5-15(6-8-16)20-13-29-19(14-31-20)21(25-26-29)22(30)28-11-9-27(10-12-28)18-4-2-1-3-17(18)24/h1-8,20H,9-14H2/t20-/m0/s1.
What are the key properties of [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 425.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 125125795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).