N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C20H21BrN2O3 — CID 53147773

IUPACN-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-26-11-10-23-18(24)12-14-6-2-4-8-16(14)19(23)20(25)22-13-15-7-3-5-9-17(15)21/h2-9,19H,10-13H2,1H3,(H,22,25)
InChIKeyWDMADQVVFLRPMK-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.84
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147773) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147773
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O3/c1-26-11-10-23-18(24)12-14-6-2-4-8-16(14)19(23)20(25)22-13-15-7-3-5-9-17(15)21/h2-9,19H,10-13H2,1H3,(H,22,25)
InChIKeyWDMADQVVFLRPMK-UHFFFAOYSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 53147773) is N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is WDMADQVVFLRPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-26-11-10-23-18(24)12-14-6-2-4-8-16(14)19(23)20(25)22-13-15-7-3-5-9-17(15)21/h2-9,19H,10-13H2,1H3,(H,22,25).
What are the key properties of N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).