2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide

C28H36FN5O3 — CID 58135219

About 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide

2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide (PubChem CID 58135219) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide
• PubChem CID: 58135219
• Molecular Formula: C28H36FN5O3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.28
• IUPAC Name: 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide
• SMILES: Cc1cc2c(C)noc2cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccc(F)cc2C1
• InChI: InChI=1S/C28H36FN5O3/c1-18(2)7-6-10-30-27(35)16-33(25-13-26-24(11-19(25)3)20(4)31-37-26)17-28(36)32(5)34-14-21-8-9-23(29)12-22(21)15-34/h8-9,11-13,18H,6-7,10,14-17H2,1-5H3,(H,30,35)
• InChIKey: RBCWDBIXLIWUDQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide?

The IUPAC name of 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide (CID 58135219) is 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide is Cc1cc2c(C)noc2cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccc(F)cc2C1.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide?

The InChIKey is RBCWDBIXLIWUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-18(2)7-6-10-30-27(35)16-33(25-13-26-24(11-19(25)3)20(4)31-37-26)17-28(36)32(5)34-14-21-8-9-23(29)12-22(21)15-34/h8-9,11-13,18H,6-7,10,14-17H2,1-5H3,(H,30,35).

What are the key properties of 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide?

2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide has a molecular weight of 509.63 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-benzoxazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).