2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide

C26H24ClFN2O — CID 147463331

IUPAC2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1)C1=C[C@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C26H24ClFN2O/c1-15(26(31)30-22-5-2-20(27)3-6-22)16-10-17-12-19(13-18(17)11-16)23-8-9-29-25-7-4-21(28)14-24(23)25/h2-10,14-15,17-19H,11-13H2,1H3,(H,30,31)/t15?,17-,18+,19+/m0/s1
InChIKeyFAILPGNKWNXCTE-GZWWCELFSA-N
MW434.94 g/mol
LogP6.74
Rot. Bonds4

About 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide

2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 147463331) has the molecular formula C26H24ClFN2O and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
PubChem CID147463331
Molecular FormulaC26H24ClFN2O
Molecular Weight434.94 g/mol
Exact Mass434.16
IUPAC Name2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1)C1=C[C@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C26H24ClFN2O/c1-15(26(31)30-22-5-2-20(27)3-6-22)16-10-17-12-19(13-18(17)11-16)23-8-9-29-25-7-4-21(28)14-24(23)25/h2-10,14-15,17-19H,11-13H2,1H3,(H,30,31)/t15?,17-,18+,19+/m0/s1
InChIKeyFAILPGNKWNXCTE-GZWWCELFSA-N
XLogP6.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
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
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-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 146266914
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
(2R)-N-(4-chlorophenyl)-2-[(1R,4R)-4-(6-fluoroquinolin-4-yl)cyclohex-2-en-1-yl]propanamide
CID 134823837
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide (CID 147463331) is 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide is CC(C(=O)Nc1ccc(Cl)cc1)C1=C[C@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@H]2C1.
What is the InChIKey of 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is FAILPGNKWNXCTE-GZWWCELFSA-N. The full InChI is InChI=1S/C26H24ClFN2O/c1-15(26(31)30-22-5-2-20(27)3-6-22)16-10-17-12-19(13-18(17)11-16)23-8-9-29-25-7-4-21(28)14-24(23)25/h2-10,14-15,17-19H,11-13H2,1H3,(H,30,31)/t15?,17-,18+,19+/m0/s1.
What are the key properties of 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide?
2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 434.94 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,6aS)-5-(6-fluoroquinolin-4-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 147463331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).