[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone

C25H24FN5O2 — CID 136730715

IUPAC[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2N/C3=N\Cc2ccccc2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-33-21-10-9-18(14-19(21)26)23(32)31-13-11-25(16-31)24(28-15-17-6-3-2-4-7-17)29-22-20(30-25)8-5-12-27-22/h2-10,12,14,30H,11,13,15-16H2,1H3,(H,27,28,29)/t25-/m0/s1
InChIKeyJPYODCOQIFZNGK-VWLOTQADSA-N
MW445.50 g/mol
LogP3.95
Rot. Bonds4

About [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone

[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 136730715) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID136730715
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2N/C3=N\Cc2ccccc2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-33-21-10-9-18(14-19(21)26)23(32)31-13-11-25(16-31)24(28-15-17-6-3-2-4-7-17)29-22-20(30-25)8-5-12-27-22/h2-10,12,14,30H,11,13,15-16H2,1H3,(H,27,28,29)/t25-/m0/s1
InChIKeyJPYODCOQIFZNGK-VWLOTQADSA-N
XLogP3.95
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one
CID 136730643
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
[(2R)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl]-phenylmethanone
CID 136730678
1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
CID 136873077
1-(3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl)-2-(2-methoxyphenyl)ethanone
CID 156601945
[(2S)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-thiophen-3-ylmethanone
CID 136730739
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
8-(3-fluoro-4-methoxybenzoyl)-2-phenyl-1,2,4,8-tetrazaspiro[4.5]decan-3-one
CID 91890943
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477
(3,5-dimethoxyphenyl)-[(2R)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872678
[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25455997
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 136730715) is [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2N/C3=N\Cc2ccccc2)cc1F.
What is the InChIKey of [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is JPYODCOQIFZNGK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-33-21-10-9-18(14-19(21)26)23(32)31-13-11-25(16-31)24(28-15-17-6-3-2-4-7-17)29-22-20(30-25)8-5-12-27-22/h2-10,12,14,30H,11,13,15-16H2,1H3,(H,27,28,29)/t25-/m0/s1.
What are the key properties of [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 445.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 136730715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).