N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H15ClF5N3O3 — CID 170750895

About N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750895) has the molecular formula C24H15ClF5N3O3 and a molecular weight of 523.85 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750895
• Molecular Formula: C24H15ClF5N3O3
• Molecular Weight: 523.85 g/mol
• Exact Mass: 523.07
• IUPAC Name: N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)OCCN2)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H15ClF5N3O3/c25-15-2-1-12(26)8-14(15)20-18-16(9-17-21(36-4-3-31-17)19(18)23(35)33-20)32-22(34)10-5-11(24(28,29)30)7-13(27)6-10/h1-2,5-9,20,31H,3-4H2,(H,32,34)(H,33,35)
• InChIKey: SFLFJUMYAILXBX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.85
LogP ≤ 5	5.53
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)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750895) is N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)OCCN2)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is SFLFJUMYAILXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF5N3O3/c25-15-2-1-12(26)8-14(15)20-18-16(9-17-21(36-4-3-31-17)19(18)23(35)33-20)32-22(34)10-5-11(24(28,29)30)7-13(27)6-10/h1-2,5-9,20,31H,3-4H2,(H,32,34)(H,33,35).

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

N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 523.85 g/mol, XLogP of 5.53, 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)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).