[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H24FN7O — CID 24964000

IUPAC[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4cc(F)ccc4n2)CC3)c1
InChIInChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-19-4-5-20(32)15-31(11-8-19)25-27-14-17-13-18(26)3-6-22(17)30-25/h2-3,6-7,9-10,12-14,19-20H,4-5,8,11,15H2,1H3
InChIKeyOIKRNHCBFRDQNE-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.54
Rot. Bonds3

About [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 24964000) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID24964000
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4cc(F)ccc4n2)CC3)c1
InChIInChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-19-4-5-20(32)15-31(11-8-19)25-27-14-17-13-18(26)3-6-22(17)30-25/h2-3,6-7,9-10,12-14,19-20H,4-5,8,11,15H2,1H3
InChIKeyOIKRNHCBFRDQNE-UHFFFAOYSA-N
XLogP3.54
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 24964000) is [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4cc(F)ccc4n2)CC3)c1.
What is the InChIKey of [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OIKRNHCBFRDQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-19-4-5-20(32)15-31(11-8-19)25-27-14-17-13-18(26)3-6-22(17)30-25/h2-3,6-7,9-10,12-14,19-20H,4-5,8,11,15H2,1H3.
What are the key properties of [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24964000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).