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

C26H28FN5O2 — CID 6622915

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

N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 6622915) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 6622915
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CCCCCC1
• InChI: InChI=1S/C26H28FN5O2/c27-19-13-11-18(12-14-19)17-31-25(34)21-9-5-6-10-22(21)32-23(29-30-26(31)32)15-16-24(33)28-20-7-3-1-2-4-8-20/h5-6,9-14,20H,1-4,7-8,15-17H2,(H,28,33)
• InChIKey: KTJOWOIJPOVNIH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The IUPAC name of N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 6622915) is N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

What is the SMILES notation for N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The canonical SMILES for N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CCCCCC1.

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

The InChIKey is KTJOWOIJPOVNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c27-19-13-11-18(12-14-19)17-31-25(34)21-9-5-6-10-22(21)32-23(29-30-26(31)32)15-16-24(33)28-20-7-3-1-2-4-8-20/h5-6,9-14,20H,1-4,7-8,15-17H2,(H,28,33).

What are the key properties of N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 461.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 6622915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).