N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H28FN5O3 — CID 50774863

About N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774863) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774863
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3)nc12
• InChI: InChI=1S/C26H28FN5O3/c1-2-14-30-24(34)21-13-10-18(23(33)28-20-6-4-3-5-7-20)15-22(21)32-25(30)29-31(26(32)35)16-17-8-11-19(27)12-9-17/h8-13,15,20H,2-7,14,16H2,1H3,(H,28,33)
• InChIKey: WYTVDMZDWRNXCX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774863) is N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3)nc12.

What is the InChIKey of N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is WYTVDMZDWRNXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-2-14-30-24(34)21-13-10-18(23(33)28-20-6-4-3-5-7-20)15-22(21)32-25(30)29-31(26(32)35)16-17-8-11-19(27)12-9-17/h8-13,15,20H,2-7,14,16H2,1H3,(H,28,33).

What are the key properties of N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).