2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide

C19H15ClF2N4O2 — CID 176748858

About 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide

2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide (PubChem CID 176748858) has the molecular formula C19H15ClF2N4O2 and a molecular weight of 404.80 g/mol. Its IUPAC name is 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide
• PubChem CID: 176748858
• Molecular Formula: C19H15ClF2N4O2
• Molecular Weight: 404.80 g/mol
• Exact Mass: 404.09
• IUPAC Name: 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide
• SMILES: C[C@@H](NC(=O)CN1Cc2c(F)cc(Cl)cc2NC1=O)c1ccc(C#N)cc1F
• InChI: InChI=1S/C19H15ClF2N4O2/c1-10(13-3-2-11(7-23)4-15(13)21)24-18(27)9-26-8-14-16(22)5-12(20)6-17(14)25-19(26)28/h2-6,10H,8-9H2,1H3,(H,24,27)(H,25,28)/t10-/m1/s1
• InChIKey: SZOXGPCWBQANGE-SNVBAGLBSA-N
• XLogP: 3.71
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide?

The IUPAC name of 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide (CID 176748858) is 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide is C[C@@H](NC(=O)CN1Cc2c(F)cc(Cl)cc2NC1=O)c1ccc(C#N)cc1F.

What is the InChIKey of 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide?

The InChIKey is SZOXGPCWBQANGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15ClF2N4O2/c1-10(13-3-2-11(7-23)4-15(13)21)24-18(27)9-26-8-14-16(22)5-12(20)6-17(14)25-19(26)28/h2-6,10H,8-9H2,1H3,(H,24,27)(H,25,28)/t10-/m1/s1.

What are the key properties of 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide?

2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide has a molecular weight of 404.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(4-cyano-2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 176748858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).