6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C25H26F3N5O4 — CID 166747305

About 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 166747305) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one
• PubChem CID: 166747305
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one
• SMILES: CN(C)CCC1Oc2cc(F)c(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)cc2NC1=O
• InChI: InChI=1S/C25H26F3N5O4/c1-31(2)6-4-21-24(34)30-19-11-22(18(28)10-23(19)37-21)36-17-12-32(13-17)25(35)33-20(3-5-29-33)14-7-15(26)9-16(27)8-14/h5,7-11,17,20-21H,3-4,6,12-13H2,1-2H3,(H,30,34)
• InChIKey: GVOREVLBSLQDQJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 166747305) is 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CN(C)CCC1Oc2cc(F)c(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)cc2NC1=O.

What is the InChIKey of 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The InChIKey is GVOREVLBSLQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-31(2)6-4-21-24(34)30-19-11-22(18(28)10-23(19)37-21)36-17-12-32(13-17)25(35)33-20(3-5-29-33)14-7-15(26)9-16(27)8-14/h5,7-11,17,20-21H,3-4,6,12-13H2,1-2H3,(H,30,34).

What are the key properties of 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 517.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-2-[2-(dimethylamino)ethyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166747305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).