2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide

C30H29FN6O2 — CID 3198938

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (PubChem CID 3198938) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• PubChem CID: 3198938
• Molecular Formula: C30H29FN6O2
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1
• InChI: InChI=1S/C30H29FN6O2/c1-4-30(2,3)33-29(39)28(21-14-15-24-20(17-21)9-8-16-32-24)37(23-11-7-10-22(31)18-23)27(38)19-36-26-13-6-5-12-25(26)34-35-36/h5-18,28H,4,19H2,1-3H3,(H,33,39)
• InChIKey: KWWSOHOZQRXSSU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (CID 3198938) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The InChIKey is KWWSOHOZQRXSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-4-30(2,3)33-29(39)28(21-14-15-24-20(17-21)9-8-16-32-24)37(23-11-7-10-22(31)18-23)27(38)19-36-26-13-6-5-12-25(26)34-35-36/h5-18,28H,4,19H2,1-3H3,(H,33,39).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide has a molecular weight of 524.60 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is sourced from PubChem (CID 3198938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).