[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone

C21H24FNO3 — CID 51955546

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2F)o1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H24FNO3/c22-17-8-2-4-10-19(17)25-14-16-11-12-20(26-16)21(24)23-13-5-7-15-6-1-3-9-18(15)23/h2,4,8,10-12,15,18H,1,3,5-7,9,13-14H2/t15-,18+/m0/s1
InChIKeyYRQXCKIPKKXNRH-MAUKXSAKSA-N
MW357.43 g/mol
LogP4.79
Rot. Bonds4

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 51955546) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone
PubChem CID51955546
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2F)o1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H24FNO3/c22-17-8-2-4-10-19(17)25-14-16-11-12-20(26-16)21(24)23-13-5-7-15-6-1-3-9-18(15)23/h2,4,8,10-12,15,18H,1,3,5-7,9,13-14H2/t15-,18+/m0/s1
InChIKeyYRQXCKIPKKXNRH-MAUKXSAKSA-N
XLogP4.79
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
[5-[(2-fluorophenoxy)methyl]furan-2-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 51954992
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 124700763
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 122148050
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone
CID 71927748
5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78840753
N-[[5-[(2S)-2-cyclohexylazepane-1-carbonyl]furan-2-yl]methyl]acetamide
CID 97028510
N-cycloheptyl-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453107
(2R)-4-[5-[(2-fluorophenoxy)methyl]furan-2-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51955806

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone (CID 51955546) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccccc2F)o1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is YRQXCKIPKKXNRH-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H24FNO3/c22-17-8-2-4-10-19(17)25-14-16-11-12-20(26-16)21(24)23-13-5-7-15-6-1-3-9-18(15)23/h2,4,8,10-12,15,18H,1,3,5-7,9,13-14H2/t15-,18+/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 357.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-[(2-fluorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 51955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).