(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C29H33FN4O2 — CID 177088969

IUPAC(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCC2(C=Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@@H]5CNCCCO5)c(F)c4)cc32)CC1
InChIInChI=1S/C29H33FN4O2/c1-34-12-9-29(10-13-34)8-7-20-3-4-21(16-25(20)29)22-5-6-23(26(30)17-22)15-24(18-31)33-28(35)27-19-32-11-2-14-36-27/h3-8,16-17,24,27,32H,2,9-15,19H2,1H3,(H,33,35)/t24-,27-/m0/s1
InChIKeyIEINVAPPYFPDEQ-IGKIAQTJSA-N
MW488.61 g/mol
LogP3.41
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 177088969) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID177088969
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCC2(C=Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@@H]5CNCCCO5)c(F)c4)cc32)CC1
InChIInChI=1S/C29H33FN4O2/c1-34-12-9-29(10-13-34)8-7-20-3-4-21(16-25(20)29)22-5-6-23(26(30)17-22)15-24(18-31)33-28(35)27-19-32-11-2-14-36-27/h3-8,16-17,24,27,32H,2,9-15,19H2,1H3,(H,33,35)/t24-,27-/m0/s1
InChIKeyIEINVAPPYFPDEQ-IGKIAQTJSA-N
XLogP3.41
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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'-methyl-1-oxospiro[2-benzofuran-3,3'-pyrrolidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177088955
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
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-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)-N-[1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406089
(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-[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
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-[4-(2-cyclopentylethynyl)-2-fluorophenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-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'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN1CCC2(C=Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@@H]5CNCCCO5)c(F)c4)cc32)CC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is IEINVAPPYFPDEQ-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-34-12-9-29(10-13-34)8-7-20-3-4-21(16-25(20)29)22-5-6-23(26(30)17-22)15-24(18-31)33-28(35)27-19-32-11-2-14-36-27/h3-8,16-17,24,27,32H,2,9-15,19H2,1H3,(H,33,35)/t24-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[indene-3,4'-piperidine]-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177088969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).