4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline

C21H19Cl2N3 — CID 134220178

IUPAC4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline
SMILESClc1ccc(-c2cccc3ncnc(N4C5CCCC4CC5)c23)cc1Cl
InChIInChI=1S/C21H19Cl2N3/c22-17-10-7-13(11-18(17)23)16-5-2-6-19-20(16)21(25-12-24-19)26-14-3-1-4-15(26)9-8-14/h2,5-7,10-12,14-15H,1,3-4,8-9H2
InChIKeyOQTJXLPRYBLMAZ-UHFFFAOYSA-N
MW384.31 g/mol
LogP6.12
Rot. Bonds2

About 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline

4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline (PubChem CID 134220178) has the molecular formula C21H19Cl2N3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline
PubChem CID134220178
Molecular FormulaC21H19Cl2N3
Molecular Weight384.31 g/mol
Exact Mass383.10
IUPAC Name4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline
SMILESClc1ccc(-c2cccc3ncnc(N4C5CCCC4CC5)c23)cc1Cl
InChIInChI=1S/C21H19Cl2N3/c22-17-10-7-13(11-18(17)23)16-5-2-6-19-20(16)21(25-12-24-19)26-14-3-1-4-15(26)9-8-14/h2,5-7,10-12,14-15H,1,3-4,8-9H2
InChIKeyOQTJXLPRYBLMAZ-UHFFFAOYSA-N
XLogP6.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline (CID 134220178) is 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline is Clc1ccc(-c2cccc3ncnc(N4C5CCCC4CC5)c23)cc1Cl.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline?
The InChIKey is OQTJXLPRYBLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3/c22-17-10-7-13(11-18(17)23)16-5-2-6-19-20(16)21(25-12-24-19)26-14-3-1-4-15(26)9-8-14/h2,5-7,10-12,14-15H,1,3-4,8-9H2.
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline?
4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline has a molecular weight of 384.31 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-8-yl)-5-(3,4-dichlorophenyl)quinazoline is sourced from PubChem (CID 134220178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).