2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile

C24H18FN3O — CID 141048984

IUPAC2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1CC(c2ccccc2)C2COc3ccc(F)cc3C2=N1
InChIInChI=1S/C24H18FN3O/c25-18-10-11-23-19(12-18)24-21(15-29-23)20(16-6-2-1-3-7-16)14-28(27-24)22-9-5-4-8-17(22)13-26/h1-12,20-21H,14-15H2
InChIKeyDCUAUCLHUCBDDH-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.71
Rot. Bonds2

About 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile

2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile (PubChem CID 141048984) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile
PubChem CID141048984
Molecular FormulaC24H18FN3O
Molecular Weight383.43 g/mol
Exact Mass383.14
IUPAC Name2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1CC(c2ccccc2)C2COc3ccc(F)cc3C2=N1
InChIInChI=1S/C24H18FN3O/c25-18-10-11-23-19(12-18)24-21(15-29-23)20(16-6-2-1-3-7-16)14-28(27-24)22-9-5-4-8-17(22)13-26/h1-12,20-21H,14-15H2
InChIKeyDCUAUCLHUCBDDH-UHFFFAOYSA-N
XLogP4.71
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile?
The IUPAC name of 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile (CID 141048984) is 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile?
The canonical SMILES for 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile is N#Cc1ccccc1N1CC(c2ccccc2)C2COc3ccc(F)cc3C2=N1.
What is the InChIKey of 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile?
The InChIKey is DCUAUCLHUCBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O/c25-18-10-11-23-19(12-18)24-21(15-29-23)20(16-6-2-1-3-7-16)14-28(27-24)22-9-5-4-8-17(22)13-26/h1-12,20-21H,14-15H2.
What are the key properties of 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile?
2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile has a molecular weight of 383.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-4-phenyl-3,4,4a,5-tetrahydrochromeno[4,3-c]pyridazin-2-yl)benzonitrile is sourced from PubChem (CID 141048984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).