ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate

C22H27FN2O2 — CID 4095404

IUPACethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H27FN2O2/c1-5-27-20(26)17-11-24-18-7-6-14(23)8-16(18)19(17)25-13-22(4)10-15(25)9-21(2,3)12-22/h6-8,11,15H,5,9-10,12-13H2,1-4H3
InChIKeyBACXVFWCSOPEFG-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.96
Rot. Bonds3

About ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate

ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate (PubChem CID 4095404) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate
PubChem CID4095404
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Nameethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C22H27FN2O2/c1-5-27-20(26)17-11-24-18-7-6-14(23)8-16(18)19(17)25-13-22(4)10-15(25)9-21(2,3)12-22/h6-8,11,15H,5,9-10,12-13H2,1-4H3
InChIKeyBACXVFWCSOPEFG-UHFFFAOYSA-N
XLogP4.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate 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

ethyl 6-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 133388780
3-O-ethyl 6-O-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinolin-1-ium-3,6-dicarboxylate
CID 4231761
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-methylquinoline-3-carboxylate
CID 133410698
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 6-fluoro-4-(2-thiophen-3-ylmorpholin-4-yl)quinoline-3-carboxylate
CID 133369054
ethyl 6-ethoxy-4-piperazin-1-ylquinoline-3-carboxylate
CID 66487373
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
CID 133368806
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
ethyl 6-fluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-8-methylquinoline-3-carboxylate
CID 133410718

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate (CID 4095404) is ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate?
The InChIKey is BACXVFWCSOPEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-5-27-20(26)17-11-24-18-7-6-14(23)8-16(18)19(17)25-13-22(4)10-15(25)9-21(2,3)12-22/h6-8,11,15H,5,9-10,12-13H2,1-4H3.
What are the key properties of ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate?
ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate is sourced from PubChem (CID 4095404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).