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

C11H11FN2O3 — CID 84629084

IUPAC2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2c(F)cccc21
InChIInChI=1S/C11H11FN2O3/c12-7-2-1-3-8-11(7)13-9(15)4-5-14(8)6-10(16)17/h1-3H,4-6H2,(H,13,15)(H,16,17)
InChIKeyNILPEBHRRFKUFI-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.06
Rot. Bonds2

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

2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84629084) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84629084
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESO=C(O)CN1CCC(=O)Nc2c(F)cccc21
InChIInChI=1S/C11H11FN2O3/c12-7-2-1-3-8-11(7)13-9(15)4-5-14(8)6-10(16)17/h1-3H,4-6H2,(H,13,15)(H,16,17)
InChIKeyNILPEBHRRFKUFI-UHFFFAOYSA-N
XLogP1.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (CID 84629084) is 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is O=C(O)CN1CCC(=O)Nc2c(F)cccc21.
What is the InChIKey of 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is NILPEBHRRFKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c12-7-2-1-3-8-11(7)13-9(15)4-5-14(8)6-10(16)17/h1-3H,4-6H2,(H,13,15)(H,16,17).
What are the key properties of 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 238.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84629084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).