3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

C27H31FN6O2 — CID 6622954

IUPAC3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
SMILESCC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C27H31FN6O2/c1-19-6-4-5-16-32(19)17-15-29-25(35)14-13-24-30-31-27-33(18-20-9-11-21(28)12-10-20)26(36)22-7-2-3-8-23(22)34(24)27/h2-3,7-12,19H,4-6,13-18H2,1H3,(H,29,35)
InChIKeyZXGYQCVRHSIEJB-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (PubChem CID 6622954) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
PubChem CID6622954
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
SMILESCC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C27H31FN6O2/c1-19-6-4-5-16-32(19)17-15-29-25(35)14-13-24-30-31-27-33(18-20-9-11-21(28)12-10-20)26(36)22-7-2-3-8-23(22)34(24)27/h2-3,7-12,19H,4-6,13-18H2,1H3,(H,29,35)
InChIKeyZXGYQCVRHSIEJB-UHFFFAOYSA-N
XLogP3.15
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (CID 6622954) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?
The InChIKey is ZXGYQCVRHSIEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-19-6-4-5-16-32(19)17-15-29-25(35)14-13-24-30-31-27-33(18-20-9-11-21(28)12-10-20)26(36)22-7-2-3-8-23(22)34(24)27/h2-3,7-12,19H,4-6,13-18H2,1H3,(H,29,35).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide has a molecular weight of 490.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 6622954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).