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

C29H26F6N4O3 — CID 57419385

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 57419385) has the molecular formula C29H26F6N4O3 and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• PubChem CID: 57419385
• Molecular Formula: C29H26F6N4O3
• Molecular Weight: 592.54 g/mol
• Exact Mass: 592.19
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• SMILES: CN1CCN(C(=O)c2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1
• InChI: InChI=1S/C29H26F6N4O3/c1-37-7-9-38(10-8-37)26(40)23-16-22(19-5-3-2-4-6-19)24-25(36-23)42-12-11-39(27(24)41)17-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h2-6,13-16H,7-12,17H2,1H3
• InChIKey: JWHOGPPRHROLEP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 57419385) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CN1CCN(C(=O)c2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1.

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

The InChIKey is JWHOGPPRHROLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O3/c1-37-7-9-38(10-8-37)26(40)23-16-22(19-5-3-2-4-6-19)24-25(36-23)42-12-11-39(27(24)41)17-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h2-6,13-16H,7-12,17H2,1H3.

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 592.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 57419385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).