2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C14H13F3N2O2 — CID 79924006

IUPAC2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13F3N2O2/c15-8-3-4-9(13(17)12(8)16)19-7-5-11(20)18-6-1-2-10(18)14(19)21/h3-4,10H,1-2,5-7H2
InChIKeyXIBNDZQQJXWNCN-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.83
Rot. Bonds1

About 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79924006) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79924006
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13F3N2O2/c15-8-3-4-9(13(17)12(8)16)19-7-5-11(20)18-6-1-2-10(18)14(19)21/h3-4,10H,1-2,5-7H2
InChIKeyXIBNDZQQJXWNCN-UHFFFAOYSA-N
XLogP1.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79924006) is 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCN2C(=O)CCN1c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is XIBNDZQQJXWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-8-3-4-9(13(17)12(8)16)19-7-5-11(20)18-6-1-2-10(18)14(19)21/h3-4,10H,1-2,5-7H2.
What are the key properties of 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 298.26 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79924006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).