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

C14H18BrNO2 — CID 106854446

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
SMILESO=C(c1ccoc1Br)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNO2/c15-13-11(7-9-18-13)14(17)16-8-3-5-10-4-1-2-6-12(10)16/h7,9-10,12H,1-6,8H2/t10-,12-/m1/s1
InChIKeyVJAJVNBDZVEYOA-ZYHUDNBSSA-N
MW312.21 g/mol
LogP3.84
Rot. Bonds1

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone (PubChem CID 106854446) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
PubChem CID106854446
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
SMILESO=C(c1ccoc1Br)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNO2/c15-13-11(7-9-18-13)14(17)16-8-3-5-10-4-1-2-6-12(10)16/h7,9-10,12H,1-6,8H2/t10-,12-/m1/s1
InChIKeyVJAJVNBDZVEYOA-ZYHUDNBSSA-N
XLogP3.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-methylfuran-3-yl)methanone
CID 71929594
1-(2-bromofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106852545
(2-bromofuran-3-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 106853880
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
CID 60630423
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
(2-bromofuran-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 106852967
(5-bromo-2-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 65309174
(2-bromofuran-3-yl)-(4-chloropiperidin-1-yl)methanone
CID 106856052
(2-bromofuran-3-yl)-cyclopentylmethanone
CID 106856555
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone (CID 106854446) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone is O=C(c1ccoc1Br)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone?
The InChIKey is VJAJVNBDZVEYOA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-11(7-9-18-13)14(17)16-8-3-5-10-4-1-2-6-12(10)16/h7,9-10,12H,1-6,8H2/t10-,12-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone is sourced from PubChem (CID 106854446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).