tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C29H33FN4O5 — CID 175406267

IUPACtert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)c(F)c3)ccc2C1=O
InChIInChI=1S/C29H33FN4O5/c1-29(2,3)39-28(37)34-10-5-11-38-25(17-34)26(35)32-22(15-31)13-20-7-6-19(14-24(20)30)18-8-9-23-21(12-18)16-33(4)27(23)36/h6-9,12,14,22,25H,5,10-11,13,16-17H2,1-4H3,(H,32,35)/t22?,25-/m0/s1
InChIKeyNTKHXWASJQCCCX-TUXUZCGSSA-N
MW536.60 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 175406267) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
PubChem CID175406267
Molecular FormulaC29H33FN4O5
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Nametert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCN1Cc2cc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)c(F)c3)ccc2C1=O
InChIInChI=1S/C29H33FN4O5/c1-29(2,3)39-28(37)34-10-5-11-38-25(17-34)26(35)32-22(15-31)13-20-7-6-19(14-24(20)30)18-8-9-23-21(12-18)16-33(4)27(23)36/h6-9,12,14,22,25H,5,10-11,13,16-17H2,1-4H3,(H,32,35)/t22?,25-/m0/s1
InChIKeyNTKHXWASJQCCCX-TUXUZCGSSA-N
XLogP3.66
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406186
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738538
tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738660
tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406108
tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406404
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 170281576
tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 171466675
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 171466654
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252569
tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate
CID 163209530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 175406267) is tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CN1Cc2cc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)c(F)c3)ccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is NTKHXWASJQCCCX-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-29(2,3)39-28(37)34-10-5-11-38-25(17-34)26(35)32-22(15-31)13-20-7-6-19(14-24(20)30)18-8-9-23-21(12-18)16-33(4)27(23)36/h6-9,12,14,22,25H,5,10-11,13,16-17H2,1-4H3,(H,32,35)/t22?,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175406267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).