4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C24H17ClF6N2O2 — CID 15896160

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896160) has the molecular formula C24H17ClF6N2O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

• Compound Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• PubChem CID: 15896160
• Molecular Formula: C24H17ClF6N2O2
• Molecular Weight: 514.85 g/mol
• Exact Mass: 514.09
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• SMILES: O=C1c2c(-c3ccccc3)cc(CCl)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H17ClF6N2O2/c25-12-18-11-19(15-4-2-1-3-5-15)20-21(32-18)35-7-6-33(22(20)34)13-14-8-16(23(26,27)28)10-17(9-14)24(29,30)31/h1-5,8-11H,6-7,12-13H2
• InChIKey: YKDUDIWXQXNARS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?

The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896160) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?

The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is O=C1c2c(-c3ccccc3)cc(CCl)nc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?

The InChIKey is YKDUDIWXQXNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N2O2/c25-12-18-11-19(15-4-2-1-3-5-15)20-21(32-18)35-7-6-33(22(20)34)13-14-8-16(23(26,27)28)10-17(9-14)24(29,30)31/h1-5,8-11H,6-7,12-13H2.

What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 514.85 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(chloromethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).