6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one

C22H18FN5O — CID 130200307

IUPAC6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc5c(c4)C(=O)N(C)C5)c3)cnnc21
InChIInChI=1S/C22H18FN5O/c1-3-28-12-24-20-18(10-25-26-21(20)28)14-6-7-19(23)16(8-14)13-4-5-15-11-27(2)22(29)17(15)9-13/h4-10,12H,3,11H2,1-2H3
InChIKeyCHIRBXJNJJPPBZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.90
Rot. Bonds3

About 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one

6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one (PubChem CID 130200307) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
PubChem CID130200307
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc5c(c4)C(=O)N(C)C5)c3)cnnc21
InChIInChI=1S/C22H18FN5O/c1-3-28-12-24-20-18(10-25-26-21(20)28)14-6-7-19(23)16(8-14)13-4-5-15-11-27(2)22(29)17(15)9-13/h4-10,12H,3,11H2,1-2H3
InChIKeyCHIRBXJNJJPPBZ-UHFFFAOYSA-N
XLogP3.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one (CID 130200307) is 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one is CCn1cnc2c(-c3ccc(F)c(-c4ccc5c(c4)C(=O)N(C)C5)c3)cnnc21.
What is the InChIKey of 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is CHIRBXJNJJPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-3-28-12-24-20-18(10-25-26-21(20)28)14-6-7-19(23)16(8-14)13-4-5-15-11-27(2)22(29)17(15)9-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one?
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 387.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 130200307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).