8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C23H22FN5O2 — CID 46063453

IUPAC8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc2nc(N3CCC4(CC3)OCCO4)n3c(-c4ccccc4F)nnc3c2c1
InChIInChI=1S/C23H22FN5O2/c1-15-6-7-19-17(14-15)21-27-26-20(16-4-2-3-5-18(16)24)29(21)22(25-19)28-10-8-23(9-11-28)30-12-13-31-23/h2-7,14H,8-13H2,1H3
InChIKeySCRLVILFJTZIPG-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.74
Rot. Bonds2

About 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 46063453) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID46063453
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1ccc2nc(N3CCC4(CC3)OCCO4)n3c(-c4ccccc4F)nnc3c2c1
InChIInChI=1S/C23H22FN5O2/c1-15-6-7-19-17(14-15)21-27-26-20(16-4-2-3-5-18(16)24)29(21)22(25-19)28-10-8-23(9-11-28)30-12-13-31-23/h2-7,14H,8-13H2,1H3
InChIKeySCRLVILFJTZIPG-UHFFFAOYSA-N
XLogP3.74
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 46063453) is 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is Cc1ccc2nc(N3CCC4(CC3)OCCO4)n3c(-c4ccccc4F)nnc3c2c1.
What is the InChIKey of 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is SCRLVILFJTZIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-6-7-19-17(14-15)21-27-26-20(16-4-2-3-5-18(16)24)29(21)22(25-19)28-10-8-23(9-11-28)30-12-13-31-23/h2-7,14H,8-13H2,1H3.
What are the key properties of 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 419.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-fluorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 46063453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).