2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C16H14F2N2O7 — CID 118176917

IUPAC2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C1=O
InChIInChI=1S/C16H14F2N2O7/c17-16(18)26-10-2-1-8(5-11(10)27-16)7-20-4-3-9(21)13(15(20)25)14(24)19-6-12(22)23/h1-2,5,21H,3-4,6-7H2,(H,19,24)(H,22,23)
InChIKeyIAMSKPZAKBZLCB-UHFFFAOYSA-N
MW384.29 g/mol
LogP0.75
Rot. Bonds5

About 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176917) has the molecular formula C16H14F2N2O7 and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176917
Molecular FormulaC16H14F2N2O7
Molecular Weight384.29 g/mol
Exact Mass384.08
IUPAC Name2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C1=O
InChIInChI=1S/C16H14F2N2O7/c17-16(18)26-10-2-1-8(5-11(10)27-16)7-20-4-3-9(21)13(15(20)25)14(24)19-6-12(22)23/h1-2,5,21H,3-4,6-7H2,(H,19,24)(H,22,23)
InChIKeyIAMSKPZAKBZLCB-UHFFFAOYSA-N
XLogP0.75
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176917) is 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)OC(F)(F)O3)C1=O.
What is the InChIKey of 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is IAMSKPZAKBZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O7/c17-16(18)26-10-2-1-8(5-11(10)27-16)7-20-4-3-9(21)13(15(20)25)14(24)19-6-12(22)23/h1-2,5,21H,3-4,6-7H2,(H,19,24)(H,22,23).
What are the key properties of 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 384.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).