6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C22H17Cl2FN2O2 — CID 175215551

IUPAC6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2ccc(F)cc2)C3C=O)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN2O2/c23-19-10-15(26)11-20(24)22(19)29-17-5-6-18-13(9-17)7-8-27(21(18)12-28)16-3-1-14(25)2-4-16/h1-6,9-12,21H,7-8,26H2
InChIKeyXPBMKRGFPNNQIB-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.81
Rot. Bonds4

About 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175215551) has the molecular formula C22H17Cl2FN2O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175215551
Molecular FormulaC22H17Cl2FN2O2
Molecular Weight431.29 g/mol
Exact Mass430.07
IUPAC Name6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESNc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2ccc(F)cc2)C3C=O)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN2O2/c23-19-10-15(26)11-20(24)22(19)29-17-5-6-18-13(9-17)7-8-27(21(18)12-28)16-3-1-14(25)2-4-16/h1-6,9-12,21H,7-8,26H2
InChIKeyXPBMKRGFPNNQIB-UHFFFAOYSA-N
XLogP5.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175215551) is 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2ccc(F)cc2)C3C=O)c(Cl)c1.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is XPBMKRGFPNNQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O2/c23-19-10-15(26)11-20(24)22(19)29-17-5-6-18-13(9-17)7-8-27(21(18)12-28)16-3-1-14(25)2-4-16/h1-6,9-12,21H,7-8,26H2.
What are the key properties of 6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(4-amino-2,6-dichlorophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 431.29 g/mol, XLogP of 5.81, 4 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-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175215551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).