2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C27H22ClFN6O2 — CID 138403912

About 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 138403912) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 138403912
• Molecular Formula: C27H22ClFN6O2
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)c3ccccc3)N=C2C(F)C=C1
• InChI: InChI=1S/C27H22ClFN6O2/c1-15-8-11-22(29)24-23(15)27(37)33-25(32-24)20(17-6-4-3-5-7-17)13-30-26(36)19-10-9-18(12-21(19)28)35-14-31-16(2)34-35/h3-12,14,20,22H,13H2,1-2H3,(H,30,36)/t20-,22?/m0/s1
• InChIKey: OMMDWXSTTCVPHC-AIBWNMTMSA-N
• XLogP: 4.35
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 138403912) is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

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

The canonical SMILES for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)c3ccccc3)N=C2C(F)C=C1.

What is the InChIKey of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is OMMDWXSTTCVPHC-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-15-8-11-22(29)24-23(15)27(37)33-25(32-24)20(17-6-4-3-5-7-17)13-30-26(36)19-10-9-18(12-21(19)28)35-14-31-16(2)34-35/h3-12,14,20,22H,13H2,1-2H3,(H,30,36)/t20-,22?/m0/s1.

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

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 516.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 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-8H-quinazolin-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 138403912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).