N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane

C34H31FN4O2 — CID 162262439

About N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane

N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane (PubChem CID 162262439) has the molecular formula C34H31FN4O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane
• PubChem CID: 162262439
• Molecular Formula: C34H31FN4O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane
• SMILES: C.CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCC#N)C(=O)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H27FN4O2.CH4/c1-23(32-36-30-11-6-5-10-29(30)33(40)38(32)28-18-16-27(34)17-19-28)37(21-7-20-35)31(39)22-24-12-14-26(15-13-24)25-8-3-2-4-9-25;/h2-6,8-19,23H,7,21-22H2,1H3;1H4
• InChIKey: ZZKXLQDOKAZSMQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane?

The IUPAC name of N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane (CID 162262439) is N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane.

What is the SMILES notation for N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane?

The canonical SMILES for N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane is C.CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CCC#N)C(=O)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane?

The InChIKey is ZZKXLQDOKAZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O2.CH4/c1-23(32-36-30-11-6-5-10-29(30)33(40)38(32)28-18-16-27(34)17-19-28)37(21-7-20-35)31(39)22-24-12-14-26(15-13-24)25-8-3-2-4-9-25;/h2-6,8-19,23H,7,21-22H2,1H3;1H4.

What are the key properties of N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane?

N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane has a molecular weight of 546.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane is sourced from PubChem (CID 162262439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).