N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C29H25FN4O4S — CID 4277345

About N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 4277345) has the molecular formula C29H25FN4O4S and a molecular weight of 544.61 g/mol. Its IUPAC name is N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 4277345
• Molecular Formula: C29H25FN4O4S
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: O=C(CCC1N=C2c3ccccc3N=C(SCc3cc(F)cc4c3OCOC4)N2C1=O)NCc1ccccc1
• InChI: InChI=1S/C29H25FN4O4S/c30-21-12-19-15-37-17-38-26(19)20(13-21)16-39-29-33-23-9-5-4-8-22(23)27-32-24(28(36)34(27)29)10-11-25(35)31-14-18-6-2-1-3-7-18/h1-9,12-13,24H,10-11,14-17H2,(H,31,35)
• InChIKey: NYYDECWBUIRMKA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 4277345) is N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is O=C(CCC1N=C2c3ccccc3N=C(SCc3cc(F)cc4c3OCOC4)N2C1=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is NYYDECWBUIRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4S/c30-21-12-19-15-37-17-38-26(19)20(13-21)16-39-29-33-23-9-5-4-8-22(23)27-32-24(28(36)34(27)29)10-11-25(35)31-14-18-6-2-1-3-7-18/h1-9,12-13,24H,10-11,14-17H2,(H,31,35).

What are the key properties of N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 544.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 4277345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).