1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

C21H25ClN4O3 — CID 131670146

IUPAC1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1C1CCCC1)COC1(CCN(Cc3cccc(Cl)c3)C1)C2
InChIInChI=1S/C21H25ClN4O3/c22-16-5-3-4-15(10-16)11-24-9-8-21(13-24)14-25-18(12-29-21)23-26(20(28)19(25)27)17-6-1-2-7-17/h3-5,10,17H,1-2,6-9,11-14H2
InChIKeyNLNTYQYDZTYKDA-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.35
Rot. Bonds3

About 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131670146) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131670146
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1C1CCCC1)COC1(CCN(Cc3cccc(Cl)c3)C1)C2
InChIInChI=1S/C21H25ClN4O3/c22-16-5-3-4-15(10-16)11-24-9-8-21(13-24)14-25-18(12-29-21)23-26(20(28)19(25)27)17-6-1-2-7-17/h3-5,10,17H,1-2,6-9,11-14H2
InChIKeyNLNTYQYDZTYKDA-UHFFFAOYSA-N
XLogP2.35
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131670146) is 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is O=c1c(=O)n2c(nn1C1CCCC1)COC1(CCN(Cc3cccc(Cl)c3)C1)C2.
What is the InChIKey of 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is NLNTYQYDZTYKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-16-5-3-4-15(10-16)11-24-9-8-21(13-24)14-25-18(12-29-21)23-26(20(28)19(25)27)17-6-1-2-7-17/h3-5,10,17H,1-2,6-9,11-14H2.
What are the key properties of 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 416.91 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131670146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).