4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C13H15F2N3O2 — CID 122558557

IUPAC4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN(C)CCN1CC(=O)Nc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C13H15F2N3O2/c1-17(2)3-4-18-7-12(19)16-11-6-10(15)9(14)5-8(11)13(18)20/h5-6H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyRGJYBXBTFLPROB-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.92
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione

4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 122558557) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID122558557
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN(C)CCN1CC(=O)Nc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C13H15F2N3O2/c1-17(2)3-4-18-7-12(19)16-11-6-10(15)9(14)5-8(11)13(18)20/h5-6H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyRGJYBXBTFLPROB-UHFFFAOYSA-N
XLogP0.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 122558557) is 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CN(C)CCN1CC(=O)Nc2cc(F)c(F)cc2C1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is RGJYBXBTFLPROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-17(2)3-4-18-7-12(19)16-11-6-10(15)9(14)5-8(11)13(18)20/h5-6H,3-4,7H2,1-2H3,(H,16,19).
What are the key properties of 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 283.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-7,8-difluoro-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 122558557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).