2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C21H21FN4O4 — CID 167877524

About 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 167877524) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
• PubChem CID: 167877524
• Molecular Formula: C21H21FN4O4
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.15
• IUPAC Name: 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
• SMILES: O=C(CNc1cc2oc(=O)[nH]c2cc1F)NCc1ccc(C(=O)N2CCCC2)cc1
• InChI: InChI=1S/C21H21FN4O4/c22-15-9-17-18(30-21(29)25-17)10-16(15)23-12-19(27)24-11-13-3-5-14(6-4-13)20(28)26-7-1-2-8-26/h3-6,9-10,23H,1-2,7-8,11-12H2,(H,24,27)(H,25,29)
• InChIKey: DZNDMLPBZQYBCZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 107.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 167877524) is 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is O=C(CNc1cc2oc(=O)[nH]c2cc1F)NCc1ccc(C(=O)N2CCCC2)cc1.

What is the InChIKey of 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?

The InChIKey is DZNDMLPBZQYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c22-15-9-17-18(30-21(29)25-17)10-16(15)23-12-19(27)24-11-13-3-5-14(6-4-13)20(28)26-7-1-2-8-26/h3-6,9-10,23H,1-2,7-8,11-12H2,(H,24,27)(H,25,29).

What are the key properties of 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?

2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 412.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 167877524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).