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

C13H15FN2O3 — CID 84640168

IUPAC3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2cccc(F)c21
InChIInChI=1S/C13H15FN2O3/c1-15-11(17)5-7-16(8-6-12(18)19)10-4-2-3-9(14)13(10)15/h2-4H,5-8H2,1H3,(H,18,19)
InChIKeyHURDQSFLVZBSFD-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.47
Rot. Bonds3

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

3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84640168) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84640168
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2cccc(F)c21
InChIInChI=1S/C13H15FN2O3/c1-15-11(17)5-7-16(8-6-12(18)19)10-4-2-3-9(14)13(10)15/h2-4H,5-8H2,1H3,(H,18,19)
InChIKeyHURDQSFLVZBSFD-UHFFFAOYSA-N
XLogP1.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid (CID 84640168) is 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid is CN1C(=O)CCN(CCC(=O)O)c2cccc(F)c21.
What is the InChIKey of 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is HURDQSFLVZBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-15-11(17)5-7-16(8-6-12(18)19)10-4-2-3-9(14)13(10)15/h2-4H,5-8H2,1H3,(H,18,19).
What are the key properties of 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84640168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).