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

C20H16Cl2FN3O — CID 142278663

IUPAC1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C20H16Cl2FN3O/c21-15-5-3-13(8-16(15)22)14-4-6-17(23)19-18(14)20(25-11-24-19)26-7-1-2-12(9-26)10-27/h3-6,8,10-12H,1-2,7,9H2
InChIKeyNUXIKTVNLNFQPF-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.16
Rot. Bonds3

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

1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde (PubChem CID 142278663) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
PubChem CID142278663
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC Name1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C20H16Cl2FN3O/c21-15-5-3-13(8-16(15)22)14-4-6-17(23)19-18(14)20(25-11-24-19)26-7-1-2-12(9-26)10-27/h3-6,8,10-12H,1-2,7,9H2
InChIKeyNUXIKTVNLNFQPF-UHFFFAOYSA-N
XLogP5.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.16
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]piperidine-3-carbaldehyde?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde (CID 142278663) is 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde is O=CC1CCCN(c2ncnc3c(F)ccc(-c4ccc(Cl)c(Cl)c4)c23)C1.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde?
The InChIKey is NUXIKTVNLNFQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O/c21-15-5-3-13(8-16(15)22)14-4-6-17(23)19-18(14)20(25-11-24-19)26-7-1-2-12(9-26)10-27/h3-6,8,10-12H,1-2,7,9H2.
What are the key properties of 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde?
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde has a molecular weight of 404.27 g/mol, XLogP of 5.16, 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]piperidine-3-carbaldehyde is sourced from PubChem (CID 142278663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).