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

C29H28F6N4O2 — CID 15896168

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896168) has the molecular formula C29H28F6N4O2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-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-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• PubChem CID: 15896168
• Molecular Formula: C29H28F6N4O2
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.21
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
• SMILES: CN1CCN(Cc2cc(-c3ccccc3)c3c(n2)OCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)CC1
• InChI: InChI=1S/C29H28F6N4O2/c1-37-7-9-38(10-8-37)18-23-16-24(20-5-3-2-4-6-20)25-26(36-23)41-12-11-39(27(25)40)17-19-13-21(28(30,31)32)15-22(14-19)29(33,34)35/h2-6,13-16H,7-12,17-18H2,1H3
• InChIKey: PIZSJZZTMBKWNU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	5.57
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-methylpiperazin-1-yl)methyl]-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-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896168) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-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-methylpiperazin-1-yl)methyl]-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-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CN1CCN(Cc2cc(-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-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?

The InChIKey is PIZSJZZTMBKWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O2/c1-37-7-9-38(10-8-37)18-23-16-24(20-5-3-2-4-6-20)25-26(36-23)41-12-11-39(27(25)40)17-19-13-21(28(30,31)32)15-22(14-19)29(33,34)35/h2-6,13-16H,7-12,17-18H2,1H3.

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 578.56 g/mol, XLogP of 5.57, 5 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-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).