2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H29FN6O4 — CID 50775572

About 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775572) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775572
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12
• InChI: InChI=1S/C26H29FN6O4/c1-15(2)10-11-31-24(36)20-9-8-17(23(35)28-16(3)4)12-21(20)33-25(31)30-32(26(33)37)14-22(34)29-19-7-5-6-18(27)13-19/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,28,35)(H,29,34)
• InChIKey: NQJNLJHXOVTLOQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775572) is 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12.

What is the InChIKey of 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is NQJNLJHXOVTLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-15(2)10-11-31-24(36)20-9-8-17(23(35)28-16(3)4)12-21(20)33-25(31)30-32(26(33)37)14-22(34)29-19-7-5-6-18(27)13-19/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,28,35)(H,29,34).

What are the key properties of 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).