4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

C28H25F6N3O3 — CID 18387327

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (PubChem CID 18387327) has the molecular formula C28H25F6N3O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
• PubChem CID: 18387327
• Molecular Formula: C28H25F6N3O3
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
• SMILES: CCCCNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C28H25F6N3O3/c1-2-3-9-35-24(38)22-15-21(18-7-5-4-6-8-18)23-25(36-22)40-11-10-37(26(23)39)16-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h4-8,12-15H,2-3,9-11,16H2,1H3,(H,35,38)
• InChIKey: JBNYOQBHCDNYSD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?

The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (CID 18387327) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.

What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?

The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is CCCCNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.

What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?

The InChIKey is JBNYOQBHCDNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O3/c1-2-3-9-35-24(38)22-15-21(18-7-5-4-6-8-18)23-25(36-22)40-11-10-37(26(23)39)16-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34/h4-8,12-15H,2-3,9-11,16H2,1H3,(H,35,38).

What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 18387327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).