N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H23F4N3O4 — CID 175174338

About N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 175174338) has the molecular formula C27H23F4N3O4 and a molecular weight of 529.49 g/mol. Its IUPAC name is N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 175174338
• Molecular Formula: C27H23F4N3O4
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2c(cc1F)NC(=O)CC1(CCOCC1)O2
• InChI: InChI=1S/C27H23F4N3O4/c1-15-2-3-17(33-25(36)16-4-7-32-23(10-16)27(29,30)31)11-18(15)19-12-22-21(13-20(19)28)34-24(35)14-26(38-22)5-8-37-9-6-26/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,33,36)(H,34,35)
• InChIKey: FUEAGNWCYZWEER-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 175174338) is N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2c(cc1F)NC(=O)CC1(CCOCC1)O2.

What is the InChIKey of N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is FUEAGNWCYZWEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c1-15-2-3-17(33-25(36)16-4-7-32-23(10-16)27(29,30)31)11-18(15)19-12-22-21(13-20(19)28)34-24(35)14-26(38-22)5-8-37-9-6-26/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,33,36)(H,34,35).

What are the key properties of N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 529.49 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-fluoro-4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 175174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).