2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H38FN5O3 — CID 75548028

About 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75548028) has the molecular formula C26H38FN5O3 and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 75548028
• Molecular Formula: C26H38FN5O3
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.30
• IUPAC Name: 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CCN1C(=O)C2CCC(C(=O)NCC(C)C)CC2N2C(=O)N(Cc3ccccc3F)NC12
• InChI: InChI=1S/C26H38FN5O3/c1-16(2)11-12-30-24(34)20-10-9-18(23(33)28-14-17(3)4)13-22(20)32-25(30)29-31(26(32)35)15-19-7-5-6-8-21(19)27/h5-8,16-18,20,22,25,29H,9-15H2,1-4H3,(H,28,33)
• InChIKey: OXYARQIGKVSGAN-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75548028) is 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CCN1C(=O)C2CCC(C(=O)NCC(C)C)CC2N2C(=O)N(Cc3ccccc3F)NC12.

What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is OXYARQIGKVSGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3/c1-16(2)11-12-30-24(34)20-10-9-18(23(33)28-14-17(3)4)13-22(20)32-25(30)29-31(26(32)35)15-19-7-5-6-8-21(19)27/h5-8,16-18,20,22,25,29H,9-15H2,1-4H3,(H,28,33).

What are the key properties of 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl]-4-(3-methylbutyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75548028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).