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

C22H21BrN2O2 — CID 18577600

IUPAC4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
SMILESO=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26)
InChIKeyNIFRPQHATNVNLG-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.57
Rot. Bonds5

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

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide (PubChem CID 18577600) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
PubChem CID18577600
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
SMILESO=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26)
InChIKeyNIFRPQHATNVNLG-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide (CID 18577600) is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide is O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
The InChIKey is NIFRPQHATNVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26).
What are the key properties of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide?
4-bromo-N-[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 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide is sourced from PubChem (CID 18577600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).