3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

C13H14F2N2O3 — CID 84643392

IUPAC3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2c(F)cc(F)cc21
InChIInChI=1S/C13H14F2N2O3/c1-16-10-7-8(14)6-9(15)13(10)17(4-2-11(16)18)5-3-12(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyOLQROPHUQFLCQY-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.61
Rot. Bonds3

About 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84643392) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84643392
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2c(F)cc(F)cc21
InChIInChI=1S/C13H14F2N2O3/c1-16-10-7-8(14)6-9(15)13(10)17(4-2-11(16)18)5-3-12(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyOLQROPHUQFLCQY-UHFFFAOYSA-N
XLogP1.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (CID 84643392) is 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is CN1C(=O)CCN(CCC(=O)O)c2c(F)cc(F)cc21.
What is the InChIKey of 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is OLQROPHUQFLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-16-10-7-8(14)6-9(15)13(10)17(4-2-11(16)18)5-3-12(19)20/h6-7H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84643392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).