9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one

C16H11BrF2N2O — CID 59375439

IUPAC9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(C3CC(F)(F)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C16H11BrF2N2O/c17-9-1-2-10-11(5-9)13-12(3-4-20-15(13)22)21-14(10)8-6-16(18,19)7-8/h1-5,8H,6-7H2,(H,20,22)
InChIKeyYIUXPDLBKDMDRH-UHFFFAOYSA-N
MW365.18 g/mol
LogP4.35
Rot. Bonds1

About 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375439) has the molecular formula C16H11BrF2N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375439
Molecular FormulaC16H11BrF2N2O
Molecular Weight365.18 g/mol
Exact Mass364.00
IUPAC Name9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(C3CC(F)(F)C3)c3ccc(Br)cc3c12
InChIInChI=1S/C16H11BrF2N2O/c17-9-1-2-10-11(5-9)13-12(3-4-20-15(13)22)21-14(10)8-6-16(18,19)7-8/h1-5,8H,6-7H2,(H,20,22)
InChIKeyYIUXPDLBKDMDRH-UHFFFAOYSA-N
XLogP4.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one 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 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375439) is 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]ccc2nc(C3CC(F)(F)C3)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is YIUXPDLBKDMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O/c17-9-1-2-10-11(5-9)13-12(3-4-20-15(13)22)21-14(10)8-6-16(18,19)7-8/h1-5,8H,6-7H2,(H,20,22).
What are the key properties of 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 365.18 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).