tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate

C24H26ClF3N2O3 — CID 178034453

About tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (PubChem CID 178034453) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
• PubChem CID: 178034453
• Molecular Formula: C24H26ClF3N2O3
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.16
• IUPAC Name: tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
• SMILES: C[C@@H](c1ccccc1C(F)(F)F)N1C(=O)[C@H](NC(=O)OC(C)(C)C)CCc2ccc(Cl)cc21
• InChI: InChI=1S/C24H26ClF3N2O3/c1-14(17-7-5-6-8-18(17)24(26,27)28)30-20-13-16(25)11-9-15(20)10-12-19(21(30)31)29-22(32)33-23(2,3)4/h5-9,11,13-14,19H,10,12H2,1-4H3,(H,29,32)/t14-,19+/m0/s1
• InChIKey: QJIHWTCWLXEAAO-IFXJQAMLSA-N
• XLogP: 6.29
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (CID 178034453) is tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is C[C@@H](c1ccccc1C(F)(F)F)N1C(=O)[C@H](NC(=O)OC(C)(C)C)CCc2ccc(Cl)cc21.

What is the InChIKey of tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?

The InChIKey is QJIHWTCWLXEAAO-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3/c1-14(17-7-5-6-8-18(17)24(26,27)28)30-20-13-16(25)11-9-15(20)10-12-19(21(30)31)29-22(32)33-23(2,3)4/h5-9,11,13-14,19H,10,12H2,1-4H3,(H,29,32)/t14-,19+/m0/s1.

What are the key properties of tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?

tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate has a molecular weight of 482.93 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 178034453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).