3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine

C23H19F2N3O4 — CID 137405169

IUPAC3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine
SMILESCOc1cc(Cc2cnc3cccnn23)cc2c1OC(c1ccc(OC(F)F)cc1)CO2
InChIInChI=1S/C23H19F2N3O4/c1-29-18-10-14(9-16-12-26-21-3-2-8-27-28(16)21)11-19-22(18)32-20(13-30-19)15-4-6-17(7-5-15)31-23(24)25/h2-8,10-12,20,23H,9,13H2,1H3
InChIKeyCRKNNICFAFSBRF-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.44
Rot. Bonds6

About 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine

3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine (PubChem CID 137405169) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine
PubChem CID137405169
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine
SMILESCOc1cc(Cc2cnc3cccnn23)cc2c1OC(c1ccc(OC(F)F)cc1)CO2
InChIInChI=1S/C23H19F2N3O4/c1-29-18-10-14(9-16-12-26-21-3-2-8-27-28(16)21)11-19-22(18)32-20(13-30-19)15-4-6-17(7-5-15)31-23(24)25/h2-8,10-12,20,23H,9,13H2,1H3
InChIKeyCRKNNICFAFSBRF-UHFFFAOYSA-N
XLogP4.44
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine (CID 137405169) is 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine is COc1cc(Cc2cnc3cccnn23)cc2c1OC(c1ccc(OC(F)F)cc1)CO2.
What is the InChIKey of 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine?
The InChIKey is CRKNNICFAFSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-29-18-10-14(9-16-12-26-21-3-2-8-27-28(16)21)11-19-22(18)32-20(13-30-19)15-4-6-17(7-5-15)31-23(24)25/h2-8,10-12,20,23H,9,13H2,1H3.
What are the key properties of 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine?
3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine has a molecular weight of 439.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 137405169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).