tert-butyl N-[(2R)-1-[[(3R)-9-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 24874790

IUPACtert-butyl N-[(2R)-1-[[(3R)-9-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
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cccc(F)c21
InChIInChI=1S/C28H33F4N3O5/c1-16(2)35-23-17(10-8-11-19(23)29)13-14-20(25(35)37)33-24(36)21(34-26(38)40-27(3,4)5)15-18-9-6-7-12-22(18)39-28(30,31)32/h6-12,16,20-21H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1
InChIKeyNTWVGXJQDPMNSX-NHCUHLMSSA-N
MW567.58 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl N-[(2R)-1-[[(3R)-9-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)-9-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 24874790) has the molecular formula C28H33F4N3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-9-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 Nametert-butyl N-[(2R)-1-[[(3R)-9-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 CID24874790
Molecular FormulaC28H33F4N3O5
Molecular Weight567.58 g/mol
Exact Mass567.24
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-9-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
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cccc(F)c21
InChIInChI=1S/C28H33F4N3O5/c1-16(2)35-23-17(10-8-11-19(23)29)13-14-20(25(35)37)33-24(36)21(34-26(38)40-27(3,4)5)15-18-9-6-7-12-22(18)39-28(30,31)32/h6-12,16,20-21H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1
InChIKeyNTWVGXJQDPMNSX-NHCUHLMSSA-N
XLogP5.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[[(3R)-9-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-9-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)-9-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 24874790) is tert-butyl N-[(2R)-1-[[(3R)-9-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)-9-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)-9-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)CCc2cccc(F)c21.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-9-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 NTWVGXJQDPMNSX-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H33F4N3O5/c1-16(2)35-23-17(10-8-11-19(23)29)13-14-20(25(35)37)33-24(36)21(34-26(38)40-27(3,4)5)15-18-9-6-7-12-22(18)39-28(30,31)32/h6-12,16,20-21H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-9-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)-9-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)-9-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 24874790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).