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

C23H29FN4O3 — CID 175406131

IUPACN-[(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)NC(=O)C1CNCCCO1
InChIInChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-28(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)27-23(29)22-13-26-6-1-9-31-22/h2-4,11,19-20,22,26H,1,5-10,13-15H2,(H,27,29)/t19-,22?/m0/s1
InChIKeyVXKNDGBZOIBIPX-YDNXMHBPSA-N
MW428.51 g/mol
LogP1.24
Rot. Bonds6

About 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

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 (PubChem CID 175406131) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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 CID175406131
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[(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)NC(=O)C1CNCCCO1
InChIInChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-28(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)27-23(29)22-13-26-6-1-9-31-22/h2-4,11,19-20,22,26H,1,5-10,13-15H2,(H,27,29)/t19-,22?/m0/s1
InChIKeyVXKNDGBZOIBIPX-YDNXMHBPSA-N
XLogP1.24
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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)-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
(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
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-(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-(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-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616
(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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[C@H](Cc1ccc(C2=CCN(C3COC3)CC2)cc1F)NC(=O)C1CNCCCO1.
What is the InChIKey of 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?
The InChIKey is VXKNDGBZOIBIPX-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H29FN4O3/c24-21-11-17(16-4-7-28(8-5-16)20-14-30-15-20)2-3-18(21)10-19(12-25)27-23(29)22-13-26-6-1-9-31-22/h2-4,11,19-20,22,26H,1,5-10,13-15H2,(H,27,29)/t19-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.51 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175406131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).