tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate

C28H32F3N3O5 — CID 46189899

IUPACtert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CCC1
InChIInChI=1S/C28H32F3N3O5/c1-26(2,3)39-25(37)33-27(15-6-16-27)24(36)32-21-14-11-19-7-4-5-8-22(19)34(23(21)35)17-18-9-12-20(13-10-18)38-28(29,30)31/h4-5,7-10,12-13,21H,6,11,14-17H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVJELENODAAMTRZ-UHFFFAOYSA-N
MW547.57 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate

tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate (PubChem CID 46189899) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
PubChem CID46189899
Molecular FormulaC28H32F3N3O5
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Nametert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CCC1
InChIInChI=1S/C28H32F3N3O5/c1-26(2,3)39-25(37)33-27(15-6-16-27)24(36)32-21-14-11-19-7-4-5-8-22(19)34(23(21)35)17-18-9-12-20(13-10-18)38-28(29,30)31/h4-5,7-10,12-13,21H,6,11,14-17H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyVJELENODAAMTRZ-UHFFFAOYSA-N
XLogP5.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
CID 20739719
tert-butyl N-[(3R)-7-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]carbamoyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274459
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
N-[1-[[(3S)-2,5-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-2-fluorobenzamide
CID 46212266
tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67811559
pentan-3-yl N-[1-[[(3R)-1-methyl-2-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 123949079
tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22850224
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
tert-butyl N-[1-[[(3R)-1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 18651492
tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22877466
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 18651463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate (CID 46189899) is tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC2CCc3ccccc3N(Cc3ccc(OC(F)(F)F)cc3)C2=O)CCC1.
What is the InChIKey of tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate?
The InChIKey is VJELENODAAMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-26(2,3)39-25(37)33-27(15-6-16-27)24(36)32-21-14-11-19-7-4-5-8-22(19)34(23(21)35)17-18-9-12-20(13-10-18)38-28(29,30)31/h4-5,7-10,12-13,21H,6,11,14-17H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate?
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate has a molecular weight of 547.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate is sourced from PubChem (CID 46189899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).