N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide

C34H29F3N4O5S — CID 146178524

About N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide

N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide (PubChem CID 146178524) has the molecular formula C34H29F3N4O5S and a molecular weight of 662.69 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide
• PubChem CID: 146178524
• Molecular Formula: C34H29F3N4O5S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.18
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide
• SMILES: Cc1cc(F)ccc1-c1ccc2c(=O)n(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C(Cc3cc(F)cc(F)c3)NC=O)nc2c1
• InChI: InChI=1S/C34H29F3N4O5S/c1-21-14-24(35)3-9-29(21)23-2-8-30-31(18-23)39-33(32(38-20-42)17-22-15-25(36)19-26(37)16-22)41(34(30)43)27-4-6-28(7-5-27)47(44,45)40-10-12-46-13-11-40/h2-9,14-16,18-20,32H,10-13,17H2,1H3,(H,38,42)
• InChIKey: AAEZGWKHJAJEFO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide (CID 146178524) is N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide is Cc1cc(F)ccc1-c1ccc2c(=O)n(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C(Cc3cc(F)cc(F)c3)NC=O)nc2c1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide?

The InChIKey is AAEZGWKHJAJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O5S/c1-21-14-24(35)3-9-29(21)23-2-8-30-31(18-23)39-33(32(38-20-42)17-22-15-25(36)19-26(37)16-22)41(34(30)43)27-4-6-28(7-5-27)47(44,45)40-10-12-46-13-11-40/h2-9,14-16,18-20,32H,10-13,17H2,1H3,(H,38,42).

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide?

N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide has a molecular weight of 662.69 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide is sourced from PubChem (CID 146178524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).