2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C14H14F2N2O2 — CID 79944389

IUPAC2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O2/c15-9-3-1-4-10(16)13(9)18-8-6-12(19)17-7-2-5-11(17)14(18)20/h1,3-4,11H,2,5-8H2
InChIKeyRSJVNKWRYXIRLV-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.69
Rot. Bonds1

About 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944389) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944389
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCN2C(=O)CCN1c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O2/c15-9-3-1-4-10(16)13(9)18-8-6-12(19)17-7-2-5-11(17)14(18)20/h1,3-4,11H,2,5-8H2
InChIKeyRSJVNKWRYXIRLV-UHFFFAOYSA-N
XLogP1.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3,4-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79924006
2-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923829
2-(2,3-difluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944835
2-(2-fluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944245
(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124729264
2-(5-chloro-2-fluorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918996
2-(2,5-difluorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79916897
2-(3-chlorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932641
2-(5-bromo-2-fluorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79917505
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
2-(4-fluoro-2-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918367
2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931743

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944389) is 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCN2C(=O)CCN1c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is RSJVNKWRYXIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c15-9-3-1-4-10(16)13(9)18-8-6-12(19)17-7-2-5-11(17)14(18)20/h1,3-4,11H,2,5-8H2.
What are the key properties of 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 280.27 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).