2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide

C12H13FN4O — CID 83174416

IUPAC2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide
SMILESCNC(=O)CNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C12H13FN4O/c1-15-10(18)6-17-12-8(13)5-9(14)7-3-2-4-16-11(7)12/h2-5,17H,6,14H2,1H3,(H,15,18)
InChIKeyPEZOLAFGUXCVNO-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.11
Rot. Bonds3

About 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide

2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide (PubChem CID 83174416) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide
PubChem CID83174416
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide
SMILESCNC(=O)CNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C12H13FN4O/c1-15-10(18)6-17-12-8(13)5-9(14)7-3-2-4-16-11(7)12/h2-5,17H,6,14H2,1H3,(H,15,18)
InChIKeyPEZOLAFGUXCVNO-UHFFFAOYSA-N
XLogP1.11
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide?
The IUPAC name of 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide (CID 83174416) is 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide is CNC(=O)CNc1c(F)cc(N)c2cccnc12.
What is the InChIKey of 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide?
The InChIKey is PEZOLAFGUXCVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-15-10(18)6-17-12-8(13)5-9(14)7-3-2-4-16-11(7)12/h2-5,17H,6,14H2,1H3,(H,15,18).
What are the key properties of 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide?
2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide has a molecular weight of 248.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-N-methylacetamide is sourced from PubChem (CID 83174416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).