(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C30H31F3N4O3 — CID 98433768

About (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 98433768) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• PubChem CID: 98433768
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
• SMILES: COc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(C(C)C)cc3)[C@H](C)C1)=Nc1cc(C(F)(F)F)ccc1O2
• InChI: InChI=1S/C30H31F3N4O3/c1-18(2)20-5-8-22(9-6-20)34-29(38)37-14-13-36(17-19(37)3)28-24-16-23(39-4)10-12-26(24)40-27-11-7-21(30(31,32)33)15-25(27)35-28/h5-12,15-16,18-19H,13-14,17H2,1-4H3,(H,34,38)/t19-/m1/s1
• InChIKey: OSGXQUNIZBOPFW-LJQANCHMSA-N
• XLogP: 7.26
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The IUPAC name of (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 98433768) is (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The canonical SMILES for (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is COc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(C(C)C)cc3)[C@H](C)C1)=Nc1cc(C(F)(F)F)ccc1O2.

What is the InChIKey of (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

The InChIKey is OSGXQUNIZBOPFW-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-18(2)20-5-8-22(9-6-20)34-29(38)37-14-13-36(17-19(37)3)28-24-16-23(39-4)10-12-26(24)40-27-11-7-21(30(31,32)33)15-25(27)35-28/h5-12,15-16,18-19H,13-14,17H2,1-4H3,(H,34,38)/t19-/m1/s1.

What are the key properties of (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?

(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 98433768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).