3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane

C18H22F2N2O2 — CID 145182417

IUPAC3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane
SMILESC.CC.O=C(O)C1CCCc2cc(-c3c(F)cccc3F)nnc21
InChIInChI=1S/C15H12F2N2O2.C2H6.CH4/c16-10-5-2-6-11(17)13(10)12-7-8-3-1-4-9(15(20)21)14(8)19-18-12;1-2;/h2,5-7,9H,1,3-4H2,(H,20,21);1-2H3;1H4
InChIKeyCOTUJIRFTVTYQY-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.59
Rot. Bonds2

About 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane

3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane (PubChem CID 145182417) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane
PubChem CID145182417
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane
SMILESC.CC.O=C(O)C1CCCc2cc(-c3c(F)cccc3F)nnc21
InChIInChI=1S/C15H12F2N2O2.C2H6.CH4/c16-10-5-2-6-11(17)13(10)12-7-8-3-1-4-9(15(20)21)14(8)19-18-12;1-2;/h2,5-7,9H,1,3-4H2,(H,20,21);1-2H3;1H4
InChIKeyCOTUJIRFTVTYQY-UHFFFAOYSA-N
XLogP4.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnolin-8-yl]ethanone
CID 145182731
3-(2,6-difluorophenyl)-8-pyrazin-2-yloxy-5,6,7,8-tetrahydrocinnoline
CID 155049191
5-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 83685405
3-(2,6-difluorophenyl)-8-imidazo[1,2-a]pyridin-5-yl-5,6,7,8-tetrahydrocinnoline
CID 155049271
2-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
CID 22769043
2-(8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
CID 105479060
7-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 175973526
methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate
CID 163854216
5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
N-[(8S)-3-(2,6-difluorophenyl)-8-methyl-6,7-dihydro-5H-cinnolin-8-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 134545654
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(1R)-8-fluoro-6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59378892

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane?
The IUPAC name of 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane (CID 145182417) is 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane.
What is the SMILES notation for 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane?
The canonical SMILES for 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane is C.CC.O=C(O)C1CCCc2cc(-c3c(F)cccc3F)nnc21.
What is the InChIKey of 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane?
The InChIKey is COTUJIRFTVTYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O2.C2H6.CH4/c16-10-5-2-6-11(17)13(10)12-7-8-3-1-4-9(15(20)21)14(8)19-18-12;1-2;/h2,5-7,9H,1,3-4H2,(H,20,21);1-2H3;1H4.
What are the key properties of 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane?
3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane has a molecular weight of 336.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane is sourced from PubChem (CID 145182417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).