3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one

C27H23FN6O3 — CID 45498856

IUPAC3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(=O)nc5c(-c6ccc(F)cc6)n[nH]n5c4c3)CC2)cc1
InChIInChI=1S/C27H23FN6O3/c1-37-21-9-7-20(8-10-21)32-12-14-33(15-13-32)27(36)18-4-11-22-23(16-18)34-25(29-26(22)35)24(30-31-34)17-2-5-19(28)6-3-17/h2-11,16,31H,12-15H2,1H3
InChIKeyQASRFTMPAGESFN-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one

3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one (PubChem CID 45498856) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one
PubChem CID45498856
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(=O)nc5c(-c6ccc(F)cc6)n[nH]n5c4c3)CC2)cc1
InChIInChI=1S/C27H23FN6O3/c1-37-21-9-7-20(8-10-21)32-12-14-33(15-13-32)27(36)18-4-11-22-23(16-18)34-25(29-26(22)35)24(30-31-34)17-2-5-19(28)6-3-17/h2-11,16,31H,12-15H2,1H3
InChIKeyQASRFTMPAGESFN-UHFFFAOYSA-N
XLogP3.35
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-8-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-triazolo[1,5-a]quinazolin-5-one
CID 45498849
[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46319075
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyridin-2-one
CID 91955023
1-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-one
CID 91955128
[4-(4-fluorophenyl)piperazin-1-yl]-[4-methoxy-2-(4-methylphenyl)quinolin-6-yl]methanone
CID 46319099
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
N'-(4-fluorobenzoyl)-4-(4-methoxyphenyl)piperazine-1-carbohydrazide
CID 18144093
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one (CID 45498856) is 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one is COc1ccc(N2CCN(C(=O)c3ccc4c(=O)nc5c(-c6ccc(F)cc6)n[nH]n5c4c3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one?
The InChIKey is QASRFTMPAGESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-37-21-9-7-20(8-10-21)32-12-14-33(15-13-32)27(36)18-4-11-22-23(16-18)34-25(29-26(22)35)24(30-31-34)17-2-5-19(28)6-3-17/h2-11,16,31H,12-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one?
3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one has a molecular weight of 498.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 45498856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).