(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide

C26H27FN2O — CID 160519024

IUPAC(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC[C@@H]3C[C@H]2CC[C@@H]3c2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C26H27FN2O/c1-16-2-7-20(8-3-16)29-26(30)22-10-5-17-14-18(22)4-9-21(17)23-12-13-28-25-11-6-19(27)15-24(23)25/h2-3,6-8,11-13,15,17-18,21-22H,4-5,9-10,14H2,1H3,(H,29,30)/t17-,18-,21+,22+/m1/s1
InChIKeyYWZKZYJUCXIGEP-UBBRYJJRSA-N
MW402.51 g/mol
LogP6.23
Rot. Bonds3

About (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide

(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide (PubChem CID 160519024) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide
PubChem CID160519024
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC[C@@H]3C[C@H]2CC[C@@H]3c2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C26H27FN2O/c1-16-2-7-20(8-3-16)29-26(30)22-10-5-17-14-18(22)4-9-21(17)23-12-13-28-25-11-6-19(27)15-24(23)25/h2-3,6-8,11-13,15,17-18,21-22H,4-5,9-10,14H2,1H3,(H,29,30)/t17-,18-,21+,22+/m1/s1
InChIKeyYWZKZYJUCXIGEP-UBBRYJJRSA-N
XLogP6.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide with MolForge

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Related Compounds

6-(6-fluoroquinolin-4-yl)-N-methylbicyclo[3.3.1]nonan-2-amine
CID 153370455
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
ethyl 2-[(1R,2S)-2-(6-fluoroquinolin-4-yl)cyclopentyl]-2-oxoacetate
CID 155087986
(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 138577029
1-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 121318776
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-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
(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
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
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]-2-oxoacetamide
CID 138687620
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333236

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide?
The IUPAC name of (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide (CID 160519024) is (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide.
What is the SMILES notation for (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide?
The canonical SMILES for (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide is Cc1ccc(NC(=O)[C@H]2CC[C@@H]3C[C@H]2CC[C@@H]3c2ccnc3ccc(F)cc23)cc1.
What is the InChIKey of (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide?
The InChIKey is YWZKZYJUCXIGEP-UBBRYJJRSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-16-2-7-20(8-3-16)29-26(30)22-10-5-17-14-18(22)4-9-21(17)23-12-13-28-25-11-6-19(27)15-24(23)25/h2-3,6-8,11-13,15,17-18,21-22H,4-5,9-10,14H2,1H3,(H,29,30)/t17-,18-,21+,22+/m1/s1.
What are the key properties of (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide?
(1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-6-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)bicyclo[3.3.1]nonane-2-carboxamide is sourced from PubChem (CID 160519024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).