1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde

C21H18Cl2FN3O — CID 142278669

IUPAC1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde
SMILESCC1CCC(C=O)CN1c1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C21H18Cl2FN3O/c1-12-2-3-13(10-28)9-27(12)21-19-15(14-4-6-16(22)17(23)8-14)5-7-18(24)20(19)25-11-26-21/h4-8,10-13H,2-3,9H2,1H3
InChIKeyGRGGNZXJPBSUAE-UHFFFAOYSA-N
MW418.30 g/mol
LogP5.55
Rot. Bonds3

About 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde

1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde (PubChem CID 142278669) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde
PubChem CID142278669
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde
SMILESCC1CCC(C=O)CN1c1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C21H18Cl2FN3O/c1-12-2-3-13(10-28)9-27(12)21-19-15(14-4-6-16(22)17(23)8-14)5-7-18(24)20(19)25-11-26-21/h4-8,10-13H,2-3,9H2,1H3
InChIKeyGRGGNZXJPBSUAE-UHFFFAOYSA-N
XLogP5.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde (CID 142278669) is 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde is CC1CCC(C=O)CN1c1ncnc2c(F)ccc(-c3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde?
The InChIKey is GRGGNZXJPBSUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c1-12-2-3-13(10-28)9-27(12)21-19-15(14-4-6-16(22)17(23)8-14)5-7-18(24)20(19)25-11-26-21/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde?
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde has a molecular weight of 418.30 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-6-methylpiperidine-3-carbaldehyde is sourced from PubChem (CID 142278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).