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

C22H26FN3O2 — CID 175406144

IUPAC(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc(C#CC2CCCC2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C22H26FN3O2/c23-20-12-17(7-6-16-4-1-2-5-16)8-9-18(20)13-19(14-24)26-22(27)21-15-25-10-3-11-28-21/h8-9,12,16,19,21,25H,1-5,10-11,13,15H2,(H,26,27)/t19?,21-/m0/s1
InChIKeyYYNWOCFMAXNUQD-QWAKEFERSA-N
MW383.47 g/mol
LogP2.30
Rot. Bonds4

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

(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175406144) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID175406144
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc(C#CC2CCCC2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C22H26FN3O2/c23-20-12-17(7-6-16-4-1-2-5-16)8-9-18(20)13-19(14-24)26-22(27)21-15-25-10-3-11-28-21/h8-9,12,16,19,21,25H,1-5,10-11,13,15H2,(H,26,27)/t19?,21-/m0/s1
InChIKeyYYNWOCFMAXNUQD-QWAKEFERSA-N
XLogP2.30
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176835584
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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406089
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
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
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-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103576
(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
(2S)-N-[1-cyano-2-[2,5-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170754190

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175406144) is (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#CC(Cc1ccc(C#CC2CCCC2)cc1F)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is YYNWOCFMAXNUQD-QWAKEFERSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-20-12-17(7-6-16-4-1-2-5-16)8-9-18(20)13-19(14-24)26-22(27)21-15-25-10-3-11-28-21/h8-9,12,16,19,21,25H,1-5,10-11,13,15H2,(H,26,27)/t19?,21-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175406144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).