1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine

C22H27BrFN3O2 — CID 146517867

IUPAC1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILES[H]/N=C/c1c(N)ccc2c1CCN(CC(C)(F)COC)C2c1ccc(Br)cc1OC
InChIInChI=1S/C22H27BrFN3O2/c1-22(24,13-28-2)12-27-9-8-15-16(6-7-19(26)18(15)11-25)21(27)17-5-4-14(23)10-20(17)29-3/h4-7,10-11,21,25H,8-9,12-13,26H2,1-3H3/b25-11+
InChIKeyRGULFWNKSBAJSW-OPEKNORGSA-N
MW464.38 g/mol
LogP4.36
Rot. Bonds7

About 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine

1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 146517867) has the molecular formula C22H27BrFN3O2 and a molecular weight of 464.38 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID146517867
Molecular FormulaC22H27BrFN3O2
Molecular Weight464.38 g/mol
Exact Mass463.13
IUPAC Name1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILES[H]/N=C/c1c(N)ccc2c1CCN(CC(C)(F)COC)C2c1ccc(Br)cc1OC
InChIInChI=1S/C22H27BrFN3O2/c1-22(24,13-28-2)12-27-9-8-15-16(6-7-19(26)18(15)11-25)21(27)17-5-4-14(23)10-20(17)29-3/h4-7,10-11,21,25H,8-9,12-13,26H2,1-3H3/b25-11+
InChIKeyRGULFWNKSBAJSW-OPEKNORGSA-N
XLogP4.36
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine 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

(3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 134478361
(1R,3R)-1-(4-bromo-2-methoxyphenyl)-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 140865876
(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 146518471
6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-3-methoxy-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 175740413
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
5-bromo-2-methanimidoyl-3-methoxyaniline
CID 130265419
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-2-amine
CID 120848150
(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide
CID 158535008
2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
CID 122330200
1-[(1S)-1-(4-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176088
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 158596691
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 139374356

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 146517867) is 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine is [H]/N=C/c1c(N)ccc2c1CCN(CC(C)(F)COC)C2c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is RGULFWNKSBAJSW-OPEKNORGSA-N. The full InChI is InChI=1S/C22H27BrFN3O2/c1-22(24,13-28-2)12-27-9-8-15-16(6-7-19(26)18(15)11-25)21(27)17-5-4-14(23)10-20(17)29-3/h4-7,10-11,21,25H,8-9,12-13,26H2,1-3H3/b25-11+.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine?
1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 464.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-2-(2-fluoro-3-methoxy-2-methylpropyl)-5-methanimidoyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 146517867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).