2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde

C17H13BrFN3O2 — CID 86683770

IUPAC2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde
SMILESO=Cc1c(Br)cc(F)cc1-n1ncc2c(cc3n2CCCC3)c1=O
InChIInChI=1S/C17H13BrFN3O2/c18-14-5-10(19)6-15(13(14)9-23)22-17(24)12-7-11-3-1-2-4-21(11)16(12)8-20-22/h5-9H,1-4H2
InChIKeyAQJIIVOFKAWUNJ-UHFFFAOYSA-N
MW390.21 g/mol
LogP3.24
Rot. Bonds2

About 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde

2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde (PubChem CID 86683770) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde
PubChem CID86683770
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde
SMILESO=Cc1c(Br)cc(F)cc1-n1ncc2c(cc3n2CCCC3)c1=O
InChIInChI=1S/C17H13BrFN3O2/c18-14-5-10(19)6-15(13(14)9-23)22-17(24)12-7-11-3-1-2-4-21(11)16(12)8-20-22/h5-9H,1-4H2
InChIKeyAQJIIVOFKAWUNJ-UHFFFAOYSA-N
XLogP3.24
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde (CID 86683770) is 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde is O=Cc1c(Br)cc(F)cc1-n1ncc2c(cc3n2CCCC3)c1=O.
What is the InChIKey of 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde?
The InChIKey is AQJIIVOFKAWUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c18-14-5-10(19)6-15(13(14)9-23)22-17(24)12-7-11-3-1-2-4-21(11)16(12)8-20-22/h5-9H,1-4H2.
What are the key properties of 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde?
2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde has a molecular weight of 390.21 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-(1-oxo-6,7,8,9-tetrahydropyridazino[4,5-b]indolizin-2-yl)benzaldehyde is sourced from PubChem (CID 86683770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).