4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C27H25F3N4O3 — CID 42689319

About 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42689319) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 42689319
• Molecular Formula: C27H25F3N4O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• SMILES: COc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H25F3N4O3/c1-36-20-10-11-21-24(17-20)37-23-9-3-2-8-22(23)32-25(21)33-12-5-13-34(15-14-33)26(35)31-19-7-4-6-18(16-19)27(28,29)30/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,31,35)
• InChIKey: HXDNPGQSKTVEFF-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 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 42689319) is 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

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

What are the key properties of 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-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 4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42689319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).