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

C27H24FN5O3 — CID 2136402

IUPAC3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C27H24FN5O3/c1-36-21-6-4-5-19(15-21)16-29-25(34)14-13-24-30-31-27-32(17-18-9-11-20(28)12-10-18)26(35)22-7-2-3-8-23(22)33(24)27/h2-12,15H,13-14,16-17H2,1H3,(H,29,34)
InChIKeyUOWPOYMDQHXJPP-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.49
Rot. Bonds8

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

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 2136402) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID2136402
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C27H24FN5O3/c1-36-21-6-4-5-19(15-21)16-29-25(34)14-13-24-30-31-27-32(17-18-9-11-20(28)12-10-18)26(35)22-7-2-3-8-23(22)33(24)27/h2-12,15H,13-14,16-17H2,1H3,(H,29,34)
InChIKeyUOWPOYMDQHXJPP-UHFFFAOYSA-N
XLogP3.49
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.49
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-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 2136402) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]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-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is UOWPOYMDQHXJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-36-21-6-4-5-19(15-21)16-29-25(34)14-13-24-30-31-27-32(17-18-9-11-20(28)12-10-18)26(35)22-7-2-3-8-23(22)33(24)27/h2-12,15H,13-14,16-17H2,1H3,(H,29,34).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 485.52 g/mol, XLogP of 3.49, 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-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 2136402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).