2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide

C31H26BrFN4O3 — CID 126325004

About 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide

2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide (PubChem CID 126325004) has the molecular formula C31H26BrFN4O3 and a molecular weight of 601.48 g/mol. Its IUPAC name is 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide
• PubChem CID: 126325004
• Molecular Formula: C31H26BrFN4O3
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.12
• IUPAC Name: 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccccc2F)ccc2ccccc12
• InChI: InChI=1S/C31H26BrFN4O3/c1-3-19(2)30-36-26-14-13-21(32)16-23(26)31(39)37(30)34-17-24-22-9-5-4-8-20(22)12-15-28(24)40-18-29(38)35-27-11-7-6-10-25(27)33/h4-17,19H,3,18H2,1-2H3,(H,35,38)/t19-/m0/s1
• InChIKey: YESHBKPOPZFHSL-IBGZPJMESA-N
• XLogP: 6.86
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide (CID 126325004) is 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccccc2F)ccc2ccccc12.

What is the InChIKey of 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide?

The InChIKey is YESHBKPOPZFHSL-IBGZPJMESA-N. The full InChI is InChI=1S/C31H26BrFN4O3/c1-3-19(2)30-36-26-14-13-21(32)16-23(26)31(39)37(30)34-17-24-22-9-5-4-8-20(22)12-15-28(24)40-18-29(38)35-27-11-7-6-10-25(27)33/h4-17,19H,3,18H2,1-2H3,(H,35,38)/t19-/m0/s1.

What are the key properties of 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide?

2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide has a molecular weight of 601.48 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).