2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

C29H30FN5O4 — CID 3196296

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196296) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 3196296
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30FN5O4/c1-4-29(2,3)31-28(37)27(19-9-11-20(30)12-10-19)35(21-13-14-24-25(17-21)39-16-15-38-24)26(36)18-34-23-8-6-5-7-22(23)32-33-34/h5-14,17,27H,4,15-16,18H2,1-3H3,(H,31,37)
• InChIKey: WPMRLOGIZIUJHC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196296) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is WPMRLOGIZIUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-4-29(2,3)31-28(37)27(19-9-11-20(30)12-10-19)35(21-13-14-24-25(17-21)39-16-15-38-24)26(36)18-34-23-8-6-5-7-22(23)32-33-34/h5-14,17,27H,4,15-16,18H2,1-3H3,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 531.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).