1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one

C20H22N6O — CID 161213264

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)CN4C5CCC4CC5)nc3c2)nn1
InChIInChI=1S/C20H22N6O/c1-25-12-19(23-24-25)13-2-3-14-10-21-20(22-18(14)8-13)9-17(27)11-26-15-4-5-16(26)7-6-15/h2-3,8,10,12,15-16H,4-7,9,11H2,1H3
InChIKeyUWNFDDRMJKMUEN-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.16
Rot. Bonds5

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one (PubChem CID 161213264) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one
PubChem CID161213264
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)CN4C5CCC4CC5)nc3c2)nn1
InChIInChI=1S/C20H22N6O/c1-25-12-19(23-24-25)13-2-3-14-10-21-20(22-18(14)8-13)9-17(27)11-26-15-4-5-16(26)7-6-15/h2-3,8,10,12,15-16H,4-7,9,11H2,1H3
InChIKeyUWNFDDRMJKMUEN-UHFFFAOYSA-N
XLogP2.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one (CID 161213264) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one is Cn1cc(-c2ccc3cnc(CC(=O)CN4C5CCC4CC5)nc3c2)nn1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one?
The InChIKey is UWNFDDRMJKMUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-25-12-19(23-24-25)13-2-3-14-10-21-20(22-18(14)8-13)9-17(27)11-26-15-4-5-16(26)7-6-15/h2-3,8,10,12,15-16H,4-7,9,11H2,1H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one has a molecular weight of 362.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]propan-2-one is sourced from PubChem (CID 161213264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).