(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

C27H29FN4O4 — CID 177088955

IUPAC(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
SMILESCN1CCC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc12
InChIInChI=1S/C27H29FN4O4/c1-32-9-7-27(16-32)22-12-17(5-6-21(22)26(34)36-27)18-3-4-19(23(28)13-18)11-20(14-29)31-25(33)24-15-30-8-2-10-35-24/h3-6,12-13,20,24,30H,2,7-11,15-16H2,1H3,(H,31,33)/t20-,24-,27?/m0/s1
InChIKeyLDYQTUVEVKMCCP-DEHGSCIJSA-N
MW492.55 g/mol
LogP2.12
Rot. Bonds5

About (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

(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 (PubChem CID 177088955) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177088955
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(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
SMILESCN1CCC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc12
InChIInChI=1S/C27H29FN4O4/c1-32-9-7-27(16-32)22-12-17(5-6-21(22)26(34)36-27)18-3-4-19(23(28)13-18)11-20(14-29)31-25(33)24-15-30-8-2-10-35-24/h3-6,12-13,20,24,30H,2,7-11,15-16H2,1H3,(H,31,33)/t20-,24-,27?/m0/s1
InChIKeyLDYQTUVEVKMCCP-DEHGSCIJSA-N
XLogP2.12
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile
CID 170028668
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-[(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-(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-(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
(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-[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
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171466616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc12.
What is the InChIKey of (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?
The InChIKey is LDYQTUVEVKMCCP-DEHGSCIJSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-32-9-7-27(16-32)22-12-17(5-6-21(22)26(34)36-27)18-3-4-19(23(28)13-18)11-20(14-29)31-25(33)24-15-30-8-2-10-35-24/h3-6,12-13,20,24,30H,2,7-11,15-16H2,1H3,(H,31,33)/t20-,24-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.55 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177088955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).