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

C24H13ClF5N3O4 — CID 175994754

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

N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175994754) has the molecular formula C24H13ClF5N3O4 and a molecular weight of 539.84 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 175994754
• Molecular Formula: C24H13ClF5N3O4
• Molecular Weight: 539.84 g/mol
• Exact Mass: 539.06
• IUPAC Name: N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: [2H]C1([2H])Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2NC1=O)C(=O)NC3c1cc(F)ccc1Cl
• InChI: InChI=1S/C24H13ClF5N3O4/c25-14-2-1-11(26)6-13(14)20-18-15(7-16-21(19(18)23(36)33-20)32-17(34)8-37-16)31-22(35)9-3-10(24(28,29)30)5-12(27)4-9/h1-7,20H,8H2,(H,31,35)(H,32,34)(H,33,36)/i8D2
• InChIKey: UKVUKUCIUWQCHF-MGVXTIMCSA-N
• XLogP: 5.05
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175994754) is N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[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)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is [2H]C1([2H])Oc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2NC1=O)C(=O)NC3c1cc(F)ccc1Cl.

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

The InChIKey is UKVUKUCIUWQCHF-MGVXTIMCSA-N. The full InChI is InChI=1S/C24H13ClF5N3O4/c25-14-2-1-11(26)6-13(14)20-18-15(7-16-21(19(18)23(36)33-20)32-17(34)8-37-16)31-22(35)9-3-10(24(28,29)30)5-12(27)4-9/h1-7,20H,8H2,(H,31,35)(H,32,34)(H,33,36)/i8D2.

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

N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 539.84 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-fluorophenyl)-3,3-dideuterio-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175994754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).