N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C25H27FN4O3 — CID 175406107

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNCCCO4)c(F)c3)ccc2C1=O
InChIInChI=1S/C25H27FN4O3/c1-30-9-7-18-11-16(5-6-21(18)25(30)32)17-3-4-19(22(26)13-17)12-20(14-27)29-24(31)23-15-28-8-2-10-33-23/h3-6,11,13,20,23,28H,2,7-10,12,15H2,1H3,(H,29,31)/t20-,23?/m0/s1
InChIKeyNYGFXWNUQKQMNO-AJZOCDQUSA-N
MW450.51 g/mol
LogP2.05
Rot. Bonds5

About N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175406107) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID175406107
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNCCCO4)c(F)c3)ccc2C1=O
InChIInChI=1S/C25H27FN4O3/c1-30-9-7-18-11-16(5-6-21(18)25(30)32)17-3-4-19(22(26)13-17)12-20(14-27)29-24(31)23-15-28-8-2-10-33-23/h3-6,11,13,20,23,28H,2,7-10,12,15H2,1H3,(H,29,31)/t20-,23?/m0/s1
InChIKeyNYGFXWNUQKQMNO-AJZOCDQUSA-N
XLogP2.05
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-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-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-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
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'-methyl-1-oxospiro[2-benzofuran-3,3'-pyrrolidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088955
(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-(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-[3-(trifluoro-λ4-sulfanyl)phenyl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176835584
(2S)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406089
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
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
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of 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) is N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN1CCc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4CNCCCO4)c(F)c3)ccc2C1=O.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is NYGFXWNUQKQMNO-AJZOCDQUSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-30-9-7-18-11-16(5-6-21(18)25(30)32)17-3-4-19(22(26)13-17)12-20(14-27)29-24(31)23-15-28-8-2-10-33-23/h3-6,11,13,20,23,28H,2,7-10,12,15H2,1H3,(H,29,31)/t20-,23?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175406107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).