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

C29H31FN6O3 — CID 20880960

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

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide (PubChem CID 20880960) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 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-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide
• PubChem CID: 20880960
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide
• SMILES: CC(C)N(CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Cc1ccco1
• InChI: InChI=1S/C29H31FN6O3/c1-20(2)34(19-23-6-5-17-39-23)16-15-31-27(37)14-13-26-32-33-29-35(18-21-9-11-22(30)12-10-21)28(38)24-7-3-4-8-25(24)36(26)29/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,31,37)
• InChIKey: VDWDELBHRMPEGI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[furan-2-ylmethyl(propan-2-yl)amino]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-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide (CID 20880960) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]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-[furan-2-ylmethyl(propan-2-yl)amino]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-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide is CC(C)N(CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Cc1ccco1.

What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide?

The InChIKey is VDWDELBHRMPEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-20(2)34(19-23-6-5-17-39-23)16-15-31-27(37)14-13-26-32-33-29-35(18-21-9-11-22(30)12-10-21)28(38)24-7-3-4-8-25(24)36(26)29/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,31,37).

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-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide?

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide has a molecular weight of 530.60 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 20880960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).