N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide

C34H30FN5O6 — CID 126283239

About N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide

N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide (PubChem CID 126283239) has the molecular formula C34H30FN5O6 and a molecular weight of 623.64 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide
• PubChem CID: 126283239
• Molecular Formula: C34H30FN5O6
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)Nc3cccc(F)c3)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C34H30FN5O6/c1-20(2)26-17-27(21(3)14-31(26)45-4)33-38-28-11-6-5-10-25(28)34(42)39(33)36-18-22-12-13-30(29(15-22)40(43)44)46-19-32(41)37-24-9-7-8-23(35)16-24/h5-18,20H,19H2,1-4H3,(H,37,41)
• InChIKey: BBZWLQNTQNIYNO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide (CID 126283239) is N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)Nc3cccc(F)c3)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide?

The InChIKey is BBZWLQNTQNIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O6/c1-20(2)26-17-27(21(3)14-31(26)45-4)33-38-28-11-6-5-10-25(28)34(42)39(33)36-18-22-12-13-30(29(15-22)40(43)44)46-19-32(41)37-24-9-7-8-23(35)16-24/h5-18,20H,19H2,1-4H3,(H,37,41).

What are the key properties of N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide?

N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide has a molecular weight of 623.64 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetamide is sourced from PubChem (CID 126283239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).