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

C20H21FN4O3 — CID 131673762

IUPAC1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=C(C1CC1)N1CCC2(Cc3nn(Cc4ccc(F)cc4)c(=O)c(=O)n3C2)C1
InChIInChI=1S/C20H21FN4O3/c21-15-5-1-13(2-6-15)10-25-19(28)18(27)24-12-20(9-16(24)22-25)7-8-23(11-20)17(26)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2
InChIKeyXDYOZDHXVCSMDZ-UHFFFAOYSA-N
MW384.41 g/mol
LogP0.78
Rot. Bonds3

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

1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131673762) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131673762
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=C(C1CC1)N1CCC2(Cc3nn(Cc4ccc(F)cc4)c(=O)c(=O)n3C2)C1
InChIInChI=1S/C20H21FN4O3/c21-15-5-1-13(2-6-15)10-25-19(28)18(27)24-12-20(9-16(24)22-25)7-8-23(11-20)17(26)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2
InChIKeyXDYOZDHXVCSMDZ-UHFFFAOYSA-N
XLogP0.78
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131673762) is 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is O=C(C1CC1)N1CCC2(Cc3nn(Cc4ccc(F)cc4)c(=O)c(=O)n3C2)C1.
What is the InChIKey of 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is XDYOZDHXVCSMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-15-5-1-13(2-6-15)10-25-19(28)18(27)24-12-20(9-16(24)22-25)7-8-23(11-20)17(26)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2.
What are the key properties of 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 384.41 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropanecarbonyl)-2-[(4-fluorophenyl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131673762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).