3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline

C20H16F3N3O — CID 135152680

IUPAC3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline
SMILESCC1(C)Cc2cc(OC(F)(F)F)ccc2C(c2cc3ccccc3nn2)=N1
InChIInChI=1S/C20H16F3N3O/c1-19(2)11-13-9-14(27-20(21,22)23)7-8-15(13)18(24-19)17-10-12-5-3-4-6-16(12)25-26-17/h3-10H,11H2,1-2H3
InChIKeyQJURRFMYRGVMNE-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.70
Rot. Bonds2

About 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline

3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline (PubChem CID 135152680) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline.

Molecular Properties

Compound Name3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline
PubChem CID135152680
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline
SMILESCC1(C)Cc2cc(OC(F)(F)F)ccc2C(c2cc3ccccc3nn2)=N1
InChIInChI=1S/C20H16F3N3O/c1-19(2)11-13-9-14(27-20(21,22)23)7-8-15(13)18(24-19)17-10-12-5-3-4-6-16(12)25-26-17/h3-10H,11H2,1-2H3
InChIKeyQJURRFMYRGVMNE-UHFFFAOYSA-N
XLogP4.70
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylphenoxy)-4-phenylphthalazine
CID 6413250
3-Benzyl-4-(3-{[5-fluoro-2-(trifluoromethyl)benzyl]oxy}-phenyl)-8-(trifluoromethyl)cinnoline
CID 11853793
1-Methoxy-4-(4-methoxyphenyl)phthalazine
CID 2881553
1-Butoxy-4-(4-ethoxyphenyl)phthalazine
CID 6407038
3,4-Bis(4-methoxyphenyl)-6-phenylpyridazine
CID 12113842
1-(Benzyloxy)-4-(4-methoxyphenyl)phthalazine
CID 6401679
3-Benzyl-4-(3-{[2-fluoro-3-(trifluoromethyl)benzyl]oxy}-phenyl)-8-(trifluoromethyl)cinnoline
CID 11853546
1-(4-Fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 2241081
1-(3,4-Dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 6408139
1-Ethoxy-4-(4-ethoxyphenyl)phthalazine
CID 2940201
3-Methoxybenzo[c]cinnoline
CID 6403290
3,8-Dimethoxybenzo[c]cinnoline
CID 12637803

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline?
The IUPAC name of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline (CID 135152680) is 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline.
What is the SMILES notation for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline?
The canonical SMILES for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline is CC1(C)Cc2cc(OC(F)(F)F)ccc2C(c2cc3ccccc3nn2)=N1.
What is the InChIKey of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline?
The InChIKey is QJURRFMYRGVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-19(2)11-13-9-14(27-20(21,22)23)7-8-15(13)18(24-19)17-10-12-5-3-4-6-16(12)25-26-17/h3-10H,11H2,1-2H3.
What are the key properties of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline?
3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline has a molecular weight of 371.36 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]cinnoline is sourced from PubChem (CID 135152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).