(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C23H29FN4O3 — CID 162738537

IUPAC(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCN(C3COC3)CC2)cc1F)N1CCCO[C@H](C(N)=O)C1
InChIInChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-27(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)28-6-1-9-31-22(13-28)23(26)29/h2-4,11,19-20,22H,1,5-10,13-15H2,(H2,26,29)/t19-,22-/m0/s1
InChIKeyZVCPETIRXXRXIM-UGKGYDQZSA-N
MW428.51 g/mol
LogP1.32
Rot. Bonds6

About (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 162738537) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID162738537
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCN(C3COC3)CC2)cc1F)N1CCCO[C@H](C(N)=O)C1
InChIInChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-27(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)28-6-1-9-31-22(13-28)23(26)29/h2-4,11,19-20,22H,1,5-10,13-15H2,(H2,26,29)/t19-,22-/m0/s1
InChIKeyZVCPETIRXXRXIM-UGKGYDQZSA-N
XLogP1.32
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406131
(2S)-4-[(1R)-1-cyano-2-[6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyridazin-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
CID 162738612
N-[2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123591513
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028605
(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide
CID 168876444
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
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
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 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406108
3-[4-(3-amino-4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxamide
CID 130411435
(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
CID 153244781

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 162738537) is (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(C2=CCN(C3COC3)CC2)cc1F)N1CCCO[C@H](C(N)=O)C1.
What is the InChIKey of (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is ZVCPETIRXXRXIM-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-27(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)28-6-1-9-31-22(13-28)23(26)29/h2-4,11,19-20,22H,1,5-10,13-15H2,(H2,26,29)/t19-,22-/m0/s1.
What are the key properties of (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 162738537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).