N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

C28H27F3N4O2 — CID 42689285

About N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42689285) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 42689285
• Molecular Formula: C28H27F3N4O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
• SMILES: Cc1cccc(CNC(=O)N2CCCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1
• InChI: InChI=1S/C28H27F3N4O2/c1-19-6-4-7-20(16-19)18-32-27(36)35-13-5-12-34(14-15-35)26-22-8-2-3-9-24(22)37-25-17-21(28(29,30)31)10-11-23(25)33-26/h2-4,6-11,16-17H,5,12-15,18H2,1H3,(H,32,36)
• InChIKey: HZGCHKRVFYJRQF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (CID 42689285) is N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is Cc1cccc(CNC(=O)N2CCCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?

The InChIKey is HZGCHKRVFYJRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-19-6-4-7-20(16-19)18-32-27(36)35-13-5-12-34(14-15-35)26-22-8-2-3-9-24(22)37-25-17-21(28(29,30)31)10-11-23(25)33-26/h2-4,6-11,16-17H,5,12-15,18H2,1H3,(H,32,36).

What are the key properties of N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?

N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42689285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).