azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

C16H14ClF2N3O2 — CID 130366734

About azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone

azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (PubChem CID 130366734) has the molecular formula C16H14ClF2N3O2 and a molecular weight of 353.76 g/mol. Its IUPAC name is azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
• PubChem CID: 130366734
• Molecular Formula: C16H14ClF2N3O2
• Molecular Weight: 353.76 g/mol
• Exact Mass: 353.07
• IUPAC Name: azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone
• SMILES: O=C(c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2)N1CCC1
• InChI: InChI=1S/C16H14ClF2N3O2/c17-10-4-3-9(12(18)13(10)19)11-14(15(23)21-5-1-6-21)20-22-7-2-8-24-16(11)22/h3-4H,1-2,5-8H2
• InChIKey: HGOQXTQGKPHGEY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?

The IUPAC name of azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone (CID 130366734) is azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone.

What is the SMILES notation for azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?

The canonical SMILES for azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is O=C(c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2)N1CCC1.

What is the InChIKey of azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?

The InChIKey is HGOQXTQGKPHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2/c17-10-4-3-9(12(18)13(10)19)11-14(15(23)21-5-1-6-21)20-22-7-2-8-24-16(11)22/h3-4H,1-2,5-8H2.

What are the key properties of azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone?

azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone has a molecular weight of 353.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone is sourced from PubChem (CID 130366734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).