tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C25H32FN5O4 — CID 175406108

IUPACtert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)c(F)c2)cn1
InChIInChI=1S/C25H32FN5O4/c1-5-31-15-19(14-28-31)17-7-8-18(21(26)12-17)11-20(13-27)29-23(32)22-16-30(9-6-10-34-22)24(33)35-25(2,3)4/h7-8,12,14-15,20,22H,5-6,9-11,16H2,1-4H3,(H,29,32)/t20-,22?/m0/s1
InChIKeyAGEJEEKVXDCYON-AIBWNMTMSA-N
MW485.56 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 175406108) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
PubChem CID175406108
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)c(F)c2)cn1
InChIInChI=1S/C25H32FN5O4/c1-5-31-15-19(14-28-31)17-7-8-18(21(26)12-17)11-20(13-27)29-23(32)22-16-30(9-6-10-34-22)24(33)35-25(2,3)4/h7-8,12,14-15,20,22H,5-6,9-11,16H2,1-4H3,(H,29,32)/t20-,22?/m0/s1
InChIKeyAGEJEEKVXDCYON-AIBWNMTMSA-N
XLogP3.29
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738538
(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406089
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
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)-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 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123972263
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123946865
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)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 171466654
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093
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-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 175406108) is tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)c(F)c2)cn1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is AGEJEEKVXDCYON-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-5-31-15-19(14-28-31)17-7-8-18(21(26)12-17)11-20(13-27)29-23(32)22-16-30(9-6-10-34-22)24(33)35-25(2,3)4/h7-8,12,14-15,20,22H,5-6,9-11,16H2,1-4H3,(H,29,32)/t20-,22?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175406108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).