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

C25H15ClF5N3O5 — CID 175994666

About N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175994666) has the molecular formula C25H15ClF5N3O5 and a molecular weight of 567.85 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 175994666
• Molecular Formula: C25H15ClF5N3O5
• Molecular Weight: 567.85 g/mol
• Exact Mass: 567.06
• IUPAC Name: N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC1Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2NC1=O)C(=O)NC3(O)c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H15ClF5N3O5/c1-9-21(35)33-20-17(39-9)8-16(32-22(36)10-4-11(25(29,30)31)6-13(28)5-10)19-18(20)23(37)34-24(19,38)14-7-12(27)2-3-15(14)26/h2-9,38H,1H3,(H,32,36)(H,33,35)(H,34,37)
• InChIKey: YNIFZYHLCBDAGW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	4.55
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-3-methyl-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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175994666) is N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-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-3-methyl-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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC1Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2NC1=O)C(=O)NC3(O)c1cc(F)ccc1Cl.

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

The InChIKey is YNIFZYHLCBDAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5N3O5/c1-9-21(35)33-20-17(39-9)8-16(32-22(36)10-4-11(25(29,30)31)6-13(28)5-10)19-18(20)23(37)34-24(19,38)14-7-12(27)2-3-15(14)26/h2-9,38H,1H3,(H,32,36)(H,33,35)(H,34,37).

What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 567.85 g/mol, XLogP of 4.55, 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-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175994666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).