N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide

C₃₃H₃₁FN₄O₄ — CID 156906350

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906350) has the molecular formula C₃₃H₃₁FN₄O₄ and a molecular weight of 566.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 156906350
• Molecular Formula: C₃₃H₃₁FN₄O₄
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)C2=CC(=O)N=C3C=CC=CC23)cc1
• InChI: InChI=1S/C33H31FN4O4/c1-33(2,3)22-11-13-24(14-12-22)38(32(41)28-19-42-20-36-28)30(26-18-29(39)37-27-10-5-4-9-25(26)27)31(40)35-16-15-21-7-6-8-23(34)17-21/h4-14,17-20,25,30H,15-16H2,1-3H3,(H,35,40)
• InChIKey: ZOWMBTBBXOSLHR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide (CID 156906350) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)C2=CC(=O)N=C3C=CC=CC23)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is ZOWMBTBBXOSLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O4/c1-33(2,3)22-11-13-24(14-12-22)38(32(41)28-19-42-20-36-28)30(26-18-29(39)37-27-10-5-4-9-25(26)27)31(40)35-16-15-21-7-6-8-23(34)17-21/h4-14,17-20,25,30H,15-16H2,1-3H3,(H,35,40).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 566.63 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156906350 — identifiers, structure, computed properties (public domain)

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