N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H13ClF5N3O5 — CID 170750884

About N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750884) has the molecular formula C24H13ClF5N3O5 and a molecular weight of 553.83 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750884
• Molecular Formula: C24H13ClF5N3O5
• Molecular Weight: 553.83 g/mol
• Exact Mass: 553.05
• IUPAC Name: N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C1COc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3(O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C24H13ClF5N3O5/c25-14-2-1-11(26)6-13(14)23(37)19-15(7-16-20(18(19)22(36)33-23)32-17(34)8-38-16)31-21(35)9-3-10(24(28,29)30)5-12(27)4-9/h1-7,37H,8H2,(H,31,35)(H,32,34)(H,33,36)
• InChIKey: YQIGVKBPCSAWQB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750884) is N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1COc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3(O)c1cc(F)ccc1Cl.

What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YQIGVKBPCSAWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF5N3O5/c25-14-2-1-11(26)6-13(14)23(37)19-15(7-16-20(18(19)22(36)33-23)32-17(34)8-38-16)31-21(35)9-3-10(24(28,29)30)5-12(27)4-9/h1-7,37H,8H2,(H,31,35)(H,32,34)(H,33,36).

What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 553.83 g/mol, XLogP of 4.16, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).