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

C28H29F3N4O6 — CID 156785789

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

6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 156785789) has the molecular formula C28H29F3N4O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 156785789
• Molecular Formula: C28H29F3N4O6
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.20
• IUPAC Name: 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1Nc2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cc2OC1CCOC1CCCCO1
• InChI: InChI=1S/C28H29F3N4O6/c29-17-9-16(10-18(30)11-17)22-4-6-32-35(22)28(37)34-14-19(15-34)40-24-13-21-25(12-20(24)31)41-23(27(36)33-21)5-8-39-26-3-1-2-7-38-26/h6,9-13,19,22-23,26H,1-5,7-8,14-15H2,(H,33,36)/t22-,23?,26?/m0/s1
• InChIKey: FTHVRZKIDGMALE-MFNHVEPQSA-N
• XLogP: 4.35
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one (CID 156785789) is 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cc2OC1CCOC1CCCCO1.

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

The InChIKey is FTHVRZKIDGMALE-MFNHVEPQSA-N. The full InChI is InChI=1S/C28H29F3N4O6/c29-17-9-16(10-18(30)11-17)22-4-6-32-35(22)28(37)34-14-19(15-34)40-24-13-21-25(12-20(24)31)41-23(27(36)33-21)5-8-39-26-3-1-2-7-38-26/h6,9-13,19,22-23,26H,1-5,7-8,14-15H2,(H,33,36)/t22-,23?,26?/m0/s1.

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

6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 574.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 156785789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).