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

C27H25F3N4O3 — CID 42689279

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

N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42689279) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 42689279
• Molecular Formula: C27H25F3N4O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
• InChI: InChI=1S/C27H25F3N4O3/c1-36-23-10-5-3-8-20(23)32-26(35)34-14-6-13-33(15-16-34)25-19-7-2-4-9-22(19)37-24-17-18(27(28,29)30)11-12-21(24)31-25/h2-5,7-12,17H,6,13-16H2,1H3,(H,32,35)
• InChIKey: FPQQYJTVIWQPAJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (CID 42689279) is N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is COc1ccccc1NC(=O)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1.

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

The InChIKey is FPQQYJTVIWQPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-36-23-10-5-3-8-20(23)32-26(35)34-14-6-13-33(15-16-34)25-19-7-2-4-9-22(19)37-24-17-18(27(28,29)30)11-12-21(24)31-25/h2-5,7-12,17H,6,13-16H2,1H3,(H,32,35).

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

N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42689279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).