tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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

C28H32F5N3O5 — CID 24874708

IUPACtert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)CCc2cc(F)cc(F)c21
InChIInChI=1S/C28H32F5N3O5/c1-15(2)36-23-17(12-18(29)14-19(23)30)10-11-20(25(36)38)34-24(37)21(35-26(39)41-27(3,4)5)13-16-8-6-7-9-22(16)40-28(31,32)33/h6-9,12,14-15,20-21H,10-11,13H2,1-5H3,(H,34,37)(H,35,39)/t20-,21-/m1/s1
InChIKeyHHYFAWZLSHBCAD-NHCUHLMSSA-N
MW585.57 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)-7,9-difluoro-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 24874708) has the molecular formula C28H32F5N3O5 and a molecular weight of 585.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)-7,9-difluoro-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 CID24874708
Molecular FormulaC28H32F5N3O5
Molecular Weight585.57 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)CCc2cc(F)cc(F)c21
InChIInChI=1S/C28H32F5N3O5/c1-15(2)36-23-17(12-18(29)14-19(23)30)10-11-20(25(36)38)34-24(37)21(35-26(39)41-27(3,4)5)13-16-8-6-7-9-22(16)40-28(31,32)33/h6-9,12,14-15,20-21H,10-11,13H2,1-5H3,(H,34,37)(H,35,39)/t20-,21-/m1/s1
InChIKeyHHYFAWZLSHBCAD-NHCUHLMSSA-N
XLogP5.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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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Related Compounds

N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 18112685
[(R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylcarbamoyl)-2-(2-trifluoromethoxy-phenyl)-ethyl]-carbamic acid tert-butyl Ester
CID 23661730
tert-butyl N-[(2R)-1-[[(3R)-7-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 24874622
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
N-((R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)-2-(trifluoromethyl)benzamide
CID 24875200
4-fluoro-N-((R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)-2-(trifluoromethyl)benzamide
CID 24875288
tert-butyl (R)-1-((R)-5-(cyclopropylmethyl)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-ylcarbamate
CID 25031387
tert-butyl (R)-1-((R)-5-(cyclopropylmethyl)-2-oxo-1-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-ylcarbamate
CID 25031567
tert-butyl (R)-1-((S)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-ylcarbamate
CID 44442675
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 24874749
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
N-[(R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylcarbamoyl)-2-(2-trifluoromethoxy-phenyl)-ethyl]-2,2-dimethyl-propionamide
CID 24875008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)-7,9-difluoro-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 24874708) is tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)-7,9-difluoro-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)-7,9-difluoro-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)CCc2cc(F)cc(F)c21.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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 HHYFAWZLSHBCAD-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H32F5N3O5/c1-15(2)36-23-17(12-18(29)14-19(23)30)10-11-20(25(36)38)34-24(37)21(35-26(39)41-27(3,4)5)13-16-8-6-7-9-22(16)40-28(31,32)33/h6-9,12,14-15,20-21H,10-11,13H2,1-5H3,(H,34,37)(H,35,39)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-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)-7,9-difluoro-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 585.57 g/mol, XLogP of 5.17, 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)-7,9-difluoro-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 24874708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).