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

C20H23ClN4O3 — CID 131670125

IUPAC1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1CC1CC1)COC1(CCN(Cc3ccc(Cl)cc3)C1)C2
InChIInChI=1S/C20H23ClN4O3/c21-16-5-3-14(4-6-16)9-23-8-7-20(12-23)13-24-17(11-28-20)22-25(10-15-1-2-15)19(27)18(24)26/h3-6,15H,1-2,7-13H2
InChIKeyHQJAQYLIDZEQEM-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.64
Rot. Bonds4

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

1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131670125) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131670125
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1CC1CC1)COC1(CCN(Cc3ccc(Cl)cc3)C1)C2
InChIInChI=1S/C20H23ClN4O3/c21-16-5-3-14(4-6-16)9-23-8-7-20(12-23)13-24-17(11-28-20)22-25(10-15-1-2-15)19(27)18(24)26/h3-6,15H,1-2,7-13H2
InChIKeyHQJAQYLIDZEQEM-UHFFFAOYSA-N
XLogP1.64
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione with MolForge

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Related Compounds

2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155830594
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
2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155830656
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
2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155827527
2-(cyclohexylmethyl)-1'-(cyclopropanecarbonyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131672715
2-(2-methylpropyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131672681
2-(2-methylpropyl)-1'-[(6-methyl-2-pyridinyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670119
[1'-[(4-chlorophenyl)methyl]spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl]-cyclopentylmethanone
CID 134789733
1'-(cyclopropanecarbonyl)-2-(2-methylpropyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131672685
2-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851994
1'-[(3-methoxyphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165427419

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131670125) is 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[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'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is O=c1c(=O)n2c(nn1CC1CC1)COC1(CCN(Cc3ccc(Cl)cc3)C1)C2.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is HQJAQYLIDZEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-16-5-3-14(4-6-16)9-23-8-7-20(12-23)13-24-17(11-28-20)22-25(10-15-1-2-15)19(27)18(24)26/h3-6,15H,1-2,7-13H2.
What are the key properties of 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 402.88 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131670125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).