3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide

C22H21BrN2O2 — CID 42545857

IUPAC3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1
InChIKeyHCUQJFFUWOTNOM-FQEVSTJZSA-N
MW425.33 g/mol
LogP4.57
Rot. Bonds5

About 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide

3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide (PubChem CID 42545857) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
PubChem CID42545857
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1
InChIKeyHCUQJFFUWOTNOM-FQEVSTJZSA-N
XLogP4.57
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-ethoxybenzamide
CID 7525551
2-chloro-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
CID 7525467
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 7525557
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 7525541
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525907
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525755
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 7525901
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 16810737
N'-(2-cyanophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525841

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide (CID 42545857) is 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide is O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The InChIKey is HCUQJFFUWOTNOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide has a molecular weight of 425.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide is sourced from PubChem (CID 42545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).