2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide

C29H24ClF2N5O3 — CID 137127672

About 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide (PubChem CID 137127672) has the molecular formula C29H24ClF2N5O3 and a molecular weight of 563.99 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
• PubChem CID: 137127672
• Molecular Formula: C29H24ClF2N5O3
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
• SMILES: Cc1ccc(F)c2nc([C@@H](CNC(=O)c3ccc(-n4cnc(CCO)c4)cc3Cl)c3cccc(F)c3)[nH]c(=O)c12
• InChI: InChI=1S/C29H24ClF2N5O3/c1-16-5-8-24(32)26-25(16)29(40)36-27(35-26)22(17-3-2-4-18(31)11-17)13-33-28(39)21-7-6-20(12-23(21)30)37-14-19(9-10-38)34-15-37/h2-8,11-12,14-15,22,38H,9-10,13H2,1H3,(H,33,39)(H,35,36,40)/t22-/m0/s1
• InChIKey: WERBGULDMLESOF-QFIPXVFZSA-N
• XLogP: 4.45
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide (CID 137127672) is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide is Cc1ccc(F)c2nc([C@@H](CNC(=O)c3ccc(-n4cnc(CCO)c4)cc3Cl)c3cccc(F)c3)[nH]c(=O)c12.

What is the InChIKey of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide?

The InChIKey is WERBGULDMLESOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H24ClF2N5O3/c1-16-5-8-24(32)26-25(16)29(40)36-27(35-26)22(17-3-2-4-18(31)11-17)13-33-28(39)21-7-6-20(12-23(21)30)37-14-19(9-10-38)34-15-37/h2-8,11-12,14-15,22,38H,9-10,13H2,1H3,(H,33,39)(H,35,36,40)/t22-/m0/s1.

What are the key properties of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide?

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide has a molecular weight of 563.99 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 137127672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).