azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C21H24N2O3 — CID 51708187

IUPACazepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1C(=O)c1ccco1)N1CCCCCC1
InChIInChI=1S/C21H24N2O3/c24-20(22-11-5-1-2-6-12-22)18-14-16-8-3-4-9-17(16)15-23(18)21(25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2/t18-/m1/s1
InChIKeyDOKOBIBDJASBMX-GOSISDBHSA-N
MW352.43 g/mol
LogP3.25
Rot. Bonds2

About azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 51708187) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID51708187
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameazepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1C(=O)c1ccco1)N1CCCCCC1
InChIInChI=1S/C21H24N2O3/c24-20(22-11-5-1-2-6-12-22)18-14-16-8-3-4-9-17(16)15-23(18)21(25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2/t18-/m1/s1
InChIKeyDOKOBIBDJASBMX-GOSISDBHSA-N
XLogP3.25
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 43008282
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4875781
2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 78801304
[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476767
[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476769
2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372568
N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 43021164
3,4-dihydro-1H-isoquinolin-2-yl-[1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 46515588
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 32615042
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 51708187) is azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C([C@H]1Cc2ccccc2CN1C(=O)c1ccco1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is DOKOBIBDJASBMX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(22-11-5-1-2-6-12-22)18-14-16-8-3-4-9-17(16)15-23(18)21(25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2/t18-/m1/s1.
What are the key properties of azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 51708187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).