[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate

C20H23FN2O2 — CID 155016366

IUPAC[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C20H23FN2O2/c1-2-22-20(24)25-16-9-12-7-14(8-13(12)10-16)17-5-6-23-19-4-3-15(21)11-18(17)19/h3-6,11-14,16H,2,7-10H2,1H3,(H,22,24)/t12-,13?,14?,16?/m1/s1
InChIKeyCHPKHAZIMJWHBG-BHTBLZRRSA-N
MW342.41 g/mol
LogP4.39
Rot. Bonds3

About [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate

[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate (PubChem CID 155016366) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
PubChem CID155016366
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C20H23FN2O2/c1-2-22-20(24)25-16-9-12-7-14(8-13(12)10-16)17-5-6-23-19-4-3-15(21)11-18(17)19/h3-6,11-14,16H,2,7-10H2,1H3,(H,22,24)/t12-,13?,14?,16?/m1/s1
InChIKeyCHPKHAZIMJWHBG-BHTBLZRRSA-N
XLogP4.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate 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

[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
CID 163528294
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide
CID 155087743
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
CID 155016751
N-[[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-4-ethynylbenzamide
CID 155087745
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681

Frequently Asked Questions

What is the IUPAC name of [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate?
The IUPAC name of [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate (CID 155016366) is [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate.
What is the SMILES notation for [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate?
The canonical SMILES for [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate is CCNC(=O)OC1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate?
The InChIKey is CHPKHAZIMJWHBG-BHTBLZRRSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-2-22-20(24)25-16-9-12-7-14(8-13(12)10-16)17-5-6-23-19-4-3-15(21)11-18(17)19/h3-6,11-14,16H,2,7-10H2,1H3,(H,22,24)/t12-,13?,14?,16?/m1/s1.
What are the key properties of [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate?
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate has a molecular weight of 342.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate is sourced from PubChem (CID 155016366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).