2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide

C22H27FN2O — CID 155016706

IUPAC2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1
InChIInChI=1S/C22H27FN2O/c1-21-10-14(8-20(26)24-3)11-22(21,2)13-15(12-21)17-6-7-25-19-5-4-16(23)9-18(17)19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,26)/t14?,15?,21-,22+
InChIKeyCIXAZCBPISFROW-AOBWGYNQSA-N
MW354.47 g/mol
LogP4.81
Rot. Bonds3

About 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide

2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide (PubChem CID 155016706) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide
PubChem CID155016706
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1
InChIInChI=1S/C22H27FN2O/c1-21-10-14(8-20(26)24-3)11-22(21,2)13-15(12-21)17-6-7-25-19-5-4-16(23)9-18(17)19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,26)/t14?,15?,21-,22+
InChIKeyCIXAZCBPISFROW-AOBWGYNQSA-N
XLogP4.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide
CID 155087807
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
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide
CID 155087973
N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-2-phenylacetamide
CID 121329944
ethane;[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanamine
CID 142561485
4-fluoro-N-[1-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]cyclopropyl]benzamide
CID 154646245
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide (CID 155016706) is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide is CNC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1.
What is the InChIKey of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide?
The InChIKey is CIXAZCBPISFROW-AOBWGYNQSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-21-10-14(8-20(26)24-3)11-22(21,2)13-15(12-21)17-6-7-25-19-5-4-16(23)9-18(17)19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,26)/t14?,15?,21-,22+.
What are the key properties of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide?
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide has a molecular weight of 354.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 155016706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).