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

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)C2=CC(=O)N=C3C=CC=CC23)cc1
InChIInChI=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)
InChIKeyZOWMBTBBXOSLHR-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.14
Rot. Bonds8

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 NameN-(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 CID156906350
Molecular FormulaC33H31FN4O4
Molecular Weight566.63 g/mol
Exact Mass566.23
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-(2-oxo-4aH-quinolin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)C2=CC(=O)N=C3C=CC=CC23)cc1
InChIInChI=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)
InChIKeyZOWMBTBBXOSLHR-UHFFFAOYSA-N
XLogP5.14
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).