[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H22FN7O — CID 46883865

IUPAC[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
InChIInChI=1S/C24H22FN7O/c1-15-2-5-22(32-27-7-8-28-32)20(10-15)23(33)30-9-6-18-12-19(30)14-31(18)24-26-13-16-11-17(25)3-4-21(16)29-24/h2-5,7-8,10-11,13,18-19H,6,9,12,14H2,1H3
InChIKeyZSZAGDVIYLYNLE-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.15
Rot. Bonds3

About [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 46883865) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID46883865
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
InChIInChI=1S/C24H22FN7O/c1-15-2-5-22(32-27-7-8-28-32)20(10-15)23(33)30-9-6-18-12-19(30)14-31(18)24-26-13-16-11-17(25)3-4-21(16)29-24/h2-5,7-8,10-11,13,18-19H,6,9,12,14H2,1H3
InChIKeyZSZAGDVIYLYNLE-UHFFFAOYSA-N
XLogP3.15
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 46883865) is [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1.
What is the InChIKey of [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZSZAGDVIYLYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-15-2-5-22(32-27-7-8-28-32)20(10-15)23(33)30-9-6-18-12-19(30)14-31(18)24-26-13-16-11-17(25)3-4-21(16)29-24/h2-5,7-8,10-11,13,18-19H,6,9,12,14H2,1H3.
What are the key properties of [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.49 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46883865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).