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

C23H21F2N5O3 — CID 87053538

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

(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053538) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 87053538
• Molecular Formula: C23H21F2N5O3
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.16
• IUPAC Name: (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(F)ccc1F)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
• InChI: InChI=1S/C23H21F2N5O3/c24-16-6-7-18(25)17(12-16)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-2-1-3-5-15/h1-7,12,20H,8-11,13-14H2
• InChIKey: LMQCUAUMGHGUTM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of (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) is (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is O=C(c1cc(F)ccc1F)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1.

What is the InChIKey of (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?

The InChIKey is LMQCUAUMGHGUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-16-6-7-18(25)17(12-16)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-2-1-3-5-15/h1-7,12,20H,8-11,13-14H2.

What are the key properties of (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?

(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 453.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).