5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one

C13H10F4N2O2 — CID 54235033

IUPAC5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one
SMILESNc1c(F)c(F)c(OC(F)F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C13H10F4N2O2/c14-8-9(15)12(21-13(16)17)11-7(10(8)18)6(20)3-4-19(11)5-1-2-5/h3-5,13H,1-2,18H2
InChIKeyQLXZDOPAHUQTCA-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.80
Rot. Bonds3

About 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one

5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one (PubChem CID 54235033) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one
PubChem CID54235033
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one
SMILESNc1c(F)c(F)c(OC(F)F)c2c1c(=O)ccn2C1CC1
InChIInChI=1S/C13H10F4N2O2/c14-8-9(15)12(21-13(16)17)11-7(10(8)18)6(20)3-4-19(11)5-1-2-5/h3-5,13H,1-2,18H2
InChIKeyQLXZDOPAHUQTCA-UHFFFAOYSA-N
XLogP2.80
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one?
The IUPAC name of 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one (CID 54235033) is 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one.
What is the SMILES notation for 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one?
The canonical SMILES for 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one is Nc1c(F)c(F)c(OC(F)F)c2c1c(=O)ccn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one?
The InChIKey is QLXZDOPAHUQTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c14-8-9(15)12(21-13(16)17)11-7(10(8)18)6(20)3-4-19(11)5-1-2-5/h3-5,13H,1-2,18H2.
What are the key properties of 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one?
5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one has a molecular weight of 302.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoroquinolin-4-one is sourced from PubChem (CID 54235033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).