5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

C15H11F2N5O2 — CID 133421030

IUPAC5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cnc2ccc(N3CCc4c(F)cc(F)cc4C3)nn12
InChIInChI=1S/C15H11F2N5O2/c16-10-5-9-8-20(4-3-11(9)12(17)6-10)14-2-1-13-18-7-15(22(23)24)21(13)19-14/h1-2,5-7H,3-4,8H2
InChIKeyBODLUSBSLBUWPI-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.48
Rot. Bonds2

About 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133421030) has the molecular formula C15H11F2N5O2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID133421030
Molecular FormulaC15H11F2N5O2
Molecular Weight331.28 g/mol
Exact Mass331.09
IUPAC Name5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cnc2ccc(N3CCc4c(F)cc(F)cc4C3)nn12
InChIInChI=1S/C15H11F2N5O2/c16-10-5-9-8-20(4-3-11(9)12(17)6-10)14-2-1-13-18-7-15(22(23)24)21(13)19-14/h1-2,5-7H,3-4,8H2
InChIKeyBODLUSBSLBUWPI-UHFFFAOYSA-N
XLogP2.48
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133432489
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133420977
6-(5-azaspiro[2.5]octan-5-yl)-3-nitroimidazo[1,2-b]pyridazine
CID 133480952
(2R)-1-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
CID 133486323
3-methyl-5-[[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 71908110
4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133421191
2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 133419569
3-nitro-6-(3-pyridin-4-yloxypyrrolidin-1-yl)imidazo[1,2-b]pyridazine
CID 133420016
3-nitro-6-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 133421452
3-nitro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]imidazo[1,2-b]pyridazine
CID 133450922
5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (CID 133421030) is 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cnc2ccc(N3CCc4c(F)cc(F)cc4C3)nn12.
What is the InChIKey of 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BODLUSBSLBUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5O2/c16-10-5-9-8-20(4-3-11(9)12(17)6-10)14-2-1-13-18-7-15(22(23)24)21(13)19-14/h1-2,5-7H,3-4,8H2.
What are the key properties of 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 331.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133421030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).