(2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

C23H20FIN2O4 — CID 7027315

About (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 7027315) has the molecular formula C23H20FIN2O4 and a molecular weight of 534.33 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 7027315
• Molecular Formula: C23H20FIN2O4
• Molecular Weight: 534.33 g/mol
• Exact Mass: 534.05
• IUPAC Name: (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
• SMILES: COc1cc(OC)c([C@H]2Nc3ccc(I)cc3C(=O)N2c2cccc(F)c2)cc1OC
• InChI: InChI=1S/C23H20FIN2O4/c1-29-19-12-21(31-3)20(30-2)11-17(19)22-26-18-8-7-14(25)10-16(18)23(28)27(22)15-6-4-5-13(24)9-15/h4-12,22,26H,1-3H3/t22-/m0/s1
• InChIKey: PVUMOTOFWYQNOY-QFIPXVFZSA-N
• XLogP: 5.23
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.33
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 7027315) is (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1cc(OC)c([C@H]2Nc3ccc(I)cc3C(=O)N2c2cccc(F)c2)cc1OC.

What is the InChIKey of (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is PVUMOTOFWYQNOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20FIN2O4/c1-29-19-12-21(31-3)20(30-2)11-17(19)22-26-18-8-7-14(25)10-16(18)23(28)27(22)15-6-4-5-13(24)9-15/h4-12,22,26H,1-3H3/t22-/m0/s1.

What are the key properties of (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?

(2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 534.33 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-fluorophenyl)-6-iodo-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 7027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).