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

C24H23F3N4O5 — CID 166747225

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

6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 166747225) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
• PubChem CID: 166747225
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
• SMILES: CN1C(=O)C(CCO)Oc2cc(F)c(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)cc21
• InChI: InChI=1S/C24H23F3N4O5/c1-29-19-10-21(17(27)9-22(19)36-20(3-5-32)23(29)33)35-16-11-30(12-16)24(34)31-18(2-4-28-31)13-6-14(25)8-15(26)7-13/h4,6-10,16,18,20,32H,2-3,5,11-12H2,1H3
• InChIKey: RELLBJLXOZLJFA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.83
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-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one (CID 166747225) is 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-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-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(CCO)Oc2cc(F)c(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)cc21.

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

The InChIKey is RELLBJLXOZLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-29-19-10-21(17(27)9-22(19)36-20(3-5-32)23(29)33)35-16-11-30(12-16)24(34)31-18(2-4-28-31)13-6-14(25)8-15(26)7-13/h4,6-10,16,18,20,32H,2-3,5,11-12H2,1H3.

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

6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 504.47 g/mol, XLogP of 2.83, 5 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-7-fluoro-2-(2-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 166747225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).