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

C22H19BrN2O — CID 135391666

IUPAC(1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H19BrN2O/c23-18-10-6-11-19(15-18)24-22(26)25-14-13-16-7-4-5-12-20(16)21(25)17-8-2-1-3-9-17/h1-12,15,21H,13-14H2,(H,24,26)/t21-/m0/s1
InChIKeyHZKHOMFILDGTQV-NRFANRHFSA-N
MW407.31 g/mol
LogP5.63
Rot. Bonds2

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

(1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 135391666) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID135391666
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name(1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C22H19BrN2O/c23-18-10-6-11-19(15-18)24-22(26)25-14-13-16-7-4-5-12-20(16)21(25)17-8-2-1-3-9-17/h1-12,15,21H,13-14H2,(H,24,26)/t21-/m0/s1
InChIKeyHZKHOMFILDGTQV-NRFANRHFSA-N
XLogP5.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-N-(3-bromophenyl)-1-phenyl-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

Related Compounds

N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
N-(4-bromophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 4508010
N-(1-Naphthyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 2901712
3-(2-Bromophenyl)-1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
CID 10150598
N-phenylcarbamoyl-1,2,3,4-tetrahydroisoquinoline
CID 808385
N-(4-methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 1839030
1-(4-Bromo-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11179592
(+)-1''-(4-bromobenzyl)-N,3-diphenyl-3,4''-bipiperidine-1-carboxamide
CID 24739554
8-fluoro-N-(4-fluorophenyl)-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 42634732
(1R)-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 56964352
N-(4-Fluorophenyl)-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 57326210
5-fluoro-N-(4-fluorophenyl)-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 57326211

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 135391666) is (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc(Br)c1)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HZKHOMFILDGTQV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19BrN2O/c23-18-10-6-11-19(15-18)24-22(26)25-14-13-16-7-4-5-12-20(16)21(25)17-8-2-1-3-9-17/h1-12,15,21H,13-14H2,(H,24,26)/t21-/m0/s1.
What are the key properties of (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 407.31 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-bromophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 135391666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).