6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C23H18Cl2F2N2O2 — CID 175207478

IUPAC6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cc(F)cc(F)c2)C3C=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F2N2O2/c24-20-9-17(28)10-21(25)23(20)31-18-1-2-19-14(7-18)3-4-29(22(19)12-30)11-13-5-15(26)8-16(27)6-13/h1-2,5-10,12,22H,3-4,11,28H2
InChIKeyXZZKOJOGDIUBMN-UHFFFAOYSA-N
MW463.31 g/mol
LogP5.94
Rot. Bonds5

About 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175207478) has the molecular formula C23H18Cl2F2N2O2 and a molecular weight of 463.31 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175207478
Molecular FormulaC23H18Cl2F2N2O2
Molecular Weight463.31 g/mol
Exact Mass462.07
IUPAC Name6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cc(F)cc(F)c2)C3C=O)c(Cl)c1
InChIInChI=1S/C23H18Cl2F2N2O2/c24-20-9-17(28)10-21(25)23(20)31-18-1-2-19-14(7-18)3-4-29(22(19)12-30)11-13-5-15(26)8-16(27)6-13/h1-2,5-10,12,22H,3-4,11,28H2
InChIKeyXZZKOJOGDIUBMN-UHFFFAOYSA-N
XLogP5.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde 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 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175207478) is 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cc(F)cc(F)c2)C3C=O)c(Cl)c1.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is XZZKOJOGDIUBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F2N2O2/c24-20-9-17(28)10-21(25)23(20)31-18-1-2-19-14(7-18)3-4-29(22(19)12-30)11-13-5-15(26)8-16(27)6-13/h1-2,5-10,12,22H,3-4,11,28H2.
What are the key properties of 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 463.31 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,6-dichlorophenoxy)-2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175207478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).