tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

C28H33F4N3O5 — CID 24874831

About tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 24874831) has the molecular formula C28H33F4N3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
• PubChem CID: 24874831
• Molecular Formula: C28H33F4N3O5
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.24
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(F)cc21
• InChI: InChI=1S/C28H33F4N3O5/c1-16(2)35-22-15-19(29)12-10-17(22)11-13-20(25(35)37)33-24(36)21(34-26(38)40-27(3,4)5)14-18-8-6-7-9-23(18)39-28(30,31)32/h6-10,12,15-16,20-21H,11,13-14H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1
• InChIKey: FFLNVCMFSDCMMW-NHCUHLMSSA-N
• XLogP: 5.03
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 24874831) is tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(F)cc21.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?

The InChIKey is FFLNVCMFSDCMMW-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H33F4N3O5/c1-16(2)35-22-15-19(29)12-10-17(22)11-13-20(25(35)37)33-24(36)21(34-26(38)40-27(3,4)5)14-18-8-6-7-9-23(18)39-28(30,31)32/h6-10,12,15-16,20-21H,11,13-14H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 567.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 24874831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).