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

C14H18BrNO2 — CID 102726484

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNO2/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2/t10-,11-/m1/s1
InChIKeyBPPCTVDENMTQCX-GHMZBOCLSA-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]-(5-bromofuran-2-yl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 102726484) 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]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
PubChem CID102726484
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]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNO2/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2/t10-,11-/m1/s1
InChIKeyBPPCTVDENMTQCX-GHMZBOCLSA-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]-(5-bromofuran-2-yl)methanone with MolForge

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68600468
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-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 55773981
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68604035
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
(5-bromofuran-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 60715504
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone (CID 102726484) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)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]-(5-bromofuran-2-yl)methanone?
The InChIKey is BPPCTVDENMTQCX-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2/t10-,11-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-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]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 102726484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).