(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H17BrN2O — CID 121272981

IUPAC(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1c2ccccc2CCN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C17H17BrN2O/c1-12-14-7-3-2-6-13(14)10-11-20(12)17(21)19-16-9-5-4-8-15(16)18/h2-9,12H,10-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyNNCYHQAVFRGUBF-LBPRGKRZSA-N
MW345.24 g/mol
LogP4.60
Rot. Bonds1

About (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 121272981) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID121272981
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1c2ccccc2CCN1C(=O)Nc1ccccc1Br
InChIInChI=1S/C17H17BrN2O/c1-12-14-7-3-2-6-13(14)10-11-20(12)17(21)19-16-9-5-4-8-15(16)18/h2-9,12H,10-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyNNCYHQAVFRGUBF-LBPRGKRZSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 121272981) is (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H]1c2ccccc2CCN1C(=O)Nc1ccccc1Br.
What is the InChIKey of (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NNCYHQAVFRGUBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12-14-7-3-2-6-13(14)10-11-20(12)17(21)19-16-9-5-4-8-15(16)18/h2-9,12H,10-11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 121272981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).