3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide

C13H15F2N3O3 — CID 170632176

IUPAC3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide
SMILESNC(=O)C(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C13H15F2N3O3/c14-13(15)2-1-9-8(5-13)3-7(12(21)18-9)4-10(11(16)20)17-6-19/h3,6,10H,1-2,4-5H2,(H2,16,20)(H,17,19)(H,18,21)
InChIKeyIXVQIJNTTWHEJE-UHFFFAOYSA-N
MW299.28 g/mol
LogP-0.36
Rot. Bonds5

About 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide

3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide (PubChem CID 170632176) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide.

Molecular Properties

Compound Name3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide
PubChem CID170632176
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide
SMILESNC(=O)C(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O
InChIInChI=1S/C13H15F2N3O3/c14-13(15)2-1-9-8(5-13)3-7(12(21)18-9)4-10(11(16)20)17-6-19/h3,6,10H,1-2,4-5H2,(H2,16,20)(H,17,19)(H,18,21)
InChIKeyIXVQIJNTTWHEJE-UHFFFAOYSA-N
XLogP-0.36
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide?
The IUPAC name of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide (CID 170632176) is 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide.
What is the SMILES notation for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide?
The canonical SMILES for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide is NC(=O)C(Cc1cc2c([nH]c1=O)CCC(F)(F)C2)NC=O.
What is the InChIKey of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide?
The InChIKey is IXVQIJNTTWHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-13(15)2-1-9-8(5-13)3-7(12(21)18-9)4-10(11(16)20)17-6-19/h3,6,10H,1-2,4-5H2,(H2,16,20)(H,17,19)(H,18,21).
What are the key properties of 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide?
3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide has a molecular weight of 299.28 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-formamidopropanamide is sourced from PubChem (CID 170632176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).