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

C12H12F2N2O3 — CID 84641470

IUPAC3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N2O3/c13-7-5-8(14)12-9(6-7)16(4-2-11(18)19)3-1-10(17)15-12/h5-6H,1-4H2,(H,15,17)(H,18,19)
InChIKeyWQTLEJOMIKBTQP-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.59
Rot. Bonds3

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

3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84641470) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84641470
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N2O3/c13-7-5-8(14)12-9(6-7)16(4-2-11(18)19)3-1-10(17)15-12/h5-6H,1-4H2,(H,15,17)(H,18,19)
InChIKeyWQTLEJOMIKBTQP-UHFFFAOYSA-N
XLogP1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943
3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643392
1-cyclopropyl-6,8-difluoro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 115510067
2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84629084
4-ethyl-6,8-difluoro-1,3-dihydroquinoxalin-2-one
CID 115510094
6,8-difluoro-4-prop-2-ynyl-1,3-dihydroquinoxalin-2-one
CID 115510110
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84640168
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84630016
3-(3,5-dioxopiperazin-1-yl)propanoic acid
CID 66085521

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid (CID 84641470) is 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid is O=C(O)CCN1CCC(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is WQTLEJOMIKBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-7-5-8(14)12-9(6-7)16(4-2-11(18)19)3-1-10(17)15-12/h5-6H,1-4H2,(H,15,17)(H,18,19).
What are the key properties of 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 270.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84641470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).