[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

C27H23FN6O — CID 46063971

IUPAC[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C27H23FN6O/c28-22-12-6-4-10-20(22)26(35)32-14-16-33(17-15-32)27-29-23-13-7-5-11-21(23)25-31-30-24(34(25)27)18-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyLZSYJTWTKALHAP-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.97
Rot. Bonds4

About [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone

[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 46063971) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID46063971
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C27H23FN6O/c28-22-12-6-4-10-20(22)26(35)32-14-16-33(17-15-32)27-29-23-13-7-5-11-21(23)25-31-30-24(34(25)27)18-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyLZSYJTWTKALHAP-UHFFFAOYSA-N
XLogP3.97
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
(2-fluorophenyl)-[4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46064324
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46064161
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045102
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865043
3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063214
(2-fluorophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765021

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone (CID 46063971) is [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1.
What is the InChIKey of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is LZSYJTWTKALHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c28-22-12-6-4-10-20(22)26(35)32-14-16-33(17-15-32)27-29-23-13-7-5-11-21(23)25-31-30-24(34(25)27)18-19-8-2-1-3-9-19/h1-13H,14-18H2.
What are the key properties of [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone?
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 466.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 46063971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).