(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide

C20H24FN5O2 — CID 175406089

IUPAC(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCCn1cc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)c(F)c2)cn1
InChIInChI=1S/C20H24FN5O2/c1-2-26-13-16(11-24-26)14-4-5-15(18(21)9-14)8-17(10-22)25-20(27)19-12-23-6-3-7-28-19/h4-5,9,11,13,17,19,23H,2-3,6-8,12H2,1H3,(H,25,27)/t17?,19-/m0/s1
InChIKeyILZZHSNTBAJRDP-NNBQYGFHSA-N
MW385.44 g/mol
LogP1.64
Rot. Bonds6

About (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175406089) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID175406089
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCCn1cc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)c(F)c2)cn1
InChIInChI=1S/C20H24FN5O2/c1-2-26-13-16(11-24-26)14-4-5-15(18(21)9-14)8-17(10-22)25-20(27)19-12-23-6-3-7-28-19/h4-5,9,11,13,17,19,23H,2-3,6-8,12H2,1H3,(H,25,27)/t17?,19-/m0/s1
InChIKeyILZZHSNTBAJRDP-NNBQYGFHSA-N
XLogP1.64
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406108
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176835584
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-2,3-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176511011
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
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406278
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088969
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)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-pyrrolidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088955
(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406144
N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane
CID 177200565

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175406089) is (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is CCn1cc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)c(F)c2)cn1.
What is the InChIKey of (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is ILZZHSNTBAJRDP-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-2-26-13-16(11-24-26)14-4-5-15(18(21)9-14)8-17(10-22)25-20(27)19-12-23-6-3-7-28-19/h4-5,9,11,13,17,19,23H,2-3,6-8,12H2,1H3,(H,25,27)/t17?,19-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175406089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).