2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

C22H22FN5O2 — CID 131673759

IUPAC2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccc(F)cc1)CC1(CCN(Cc3ccccn3)C1)C2
InChIInChI=1S/C22H22FN5O2/c23-17-6-4-16(5-7-17)12-28-21(30)20(29)27-15-22(11-19(27)25-28)8-10-26(14-22)13-18-3-1-2-9-24-18/h1-7,9H,8,10-15H2
InChIKeyMAGLXIXVGYCTFD-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.44
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131673759) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131673759
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccc(F)cc1)CC1(CCN(Cc3ccccn3)C1)C2
InChIInChI=1S/C22H22FN5O2/c23-17-6-4-16(5-7-17)12-28-21(30)20(29)27-15-22(11-19(27)25-28)8-10-26(14-22)13-18-3-1-2-9-24-18/h1-7,9H,8,10-15H2
InChIKeyMAGLXIXVGYCTFD-UHFFFAOYSA-N
XLogP1.44
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155865514
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670135
1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669940
1'-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131672294
(3R)-3-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95558835
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673773
1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673771
1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155859902
2-ethylsulfonyl-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97449549
4-(4-fluorophenyl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985854
1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,3'-pyrrolidine]-2-one
CID 134790074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131673759) is 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)CC1(CCN(Cc3ccccn3)C1)C2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is MAGLXIXVGYCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-17-6-4-16(5-7-17)12-28-21(30)20(29)27-15-22(11-19(27)25-28)8-10-26(14-22)13-18-3-1-2-9-24-18/h1-7,9H,8,10-15H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 407.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131673759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).