3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide

C24H26ClFN4O7 — CID 15988040

About 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide

3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 15988040) has the molecular formula C24H26ClFN4O7 and a molecular weight of 536.94 g/mol. Its IUPAC name is 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 15988040
• Molecular Formula: C24H26ClFN4O7
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.15
• IUPAC Name: 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)CCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
• InChI: InChI=1S/C24H26ClFN4O7/c1-35-9-7-27-21(31)6-8-29-23(33)15-11-19(36-2)20(37-3)12-18(15)30(24(29)34)13-22(32)28-17-5-4-14(25)10-16(17)26/h4-5,10-12H,6-9,13H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: SNCDXFIAEKHNPR-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide (CID 15988040) is 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O.

What is the InChIKey of 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide?

The InChIKey is SNCDXFIAEKHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O7/c1-35-9-7-27-21(31)6-8-29-23(33)15-11-19(36-2)20(37-3)12-18(15)30(24(29)34)13-22(32)28-17-5-4-14(25)10-16(17)26/h4-5,10-12H,6-9,13H2,1-3H3,(H,27,31)(H,28,32).

What are the key properties of 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide?

3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 536.94 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 15988040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).