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

C24H20FN5O3 — CID 20880806

IUPAC3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccco1
InChIInChI=1S/C24H20FN5O3/c25-17-9-7-16(8-10-17)15-29-23(32)19-5-1-2-6-20(19)30-21(27-28-24(29)30)11-12-22(31)26-14-18-4-3-13-33-18/h1-10,13H,11-12,14-15H2,(H,26,31)
InChIKeyDKRGTRSGEWNRPZ-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.07
Rot. Bonds7

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

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 20880806) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID20880806
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccco1
InChIInChI=1S/C24H20FN5O3/c25-17-9-7-16(8-10-17)15-29-23(32)19-5-1-2-6-20(19)30-21(27-28-24(29)30)11-12-22(31)26-14-18-4-3-13-33-18/h1-10,13H,11-12,14-15H2,(H,26,31)
InChIKeyDKRGTRSGEWNRPZ-UHFFFAOYSA-N
XLogP3.07
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.07
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-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide (CID 20880806) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccco1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is DKRGTRSGEWNRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c25-17-9-7-16(8-10-17)15-29-23(32)19-5-1-2-6-20(19)30-21(27-28-24(29)30)11-12-22(31)26-14-18-4-3-13-33-18/h1-10,13H,11-12,14-15H2,(H,26,31).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide?
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 445.45 g/mol, XLogP of 3.07, 7 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-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 20880806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).