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

C30H30FN5O4 — CID 98102475

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide (PubChem CID 98102475) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 98102475
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H30FN5O4/c31-23-11-5-4-10-22(23)29(30(38)32-20-8-2-1-3-9-20)36(21-14-15-26-27(18-21)40-17-16-39-26)28(37)19-35-25-13-7-6-12-24(25)33-34-35/h4-7,10-15,18,20,29H,1-3,8-9,16-17,19H2,(H,32,38)/t29-/m1/s1
• InChIKey: DQMOBRDRCWUJCL-GDLZYMKVSA-N
• XLogP: 4.57
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide (CID 98102475) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide is O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.

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

The InChIKey is DQMOBRDRCWUJCL-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30FN5O4/c31-23-11-5-4-10-22(23)29(30(38)32-20-8-2-1-3-9-20)36(21-14-15-26-27(18-21)40-17-16-39-26)28(37)19-35-25-13-7-6-12-24(25)33-34-35/h4-7,10-15,18,20,29H,1-3,8-9,16-17,19H2,(H,32,38)/t29-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide has a molecular weight of 543.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 98102475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).