N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide

C28H28F2N4O6 — CID 73340536

About N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide (PubChem CID 73340536) has the molecular formula C28H28F2N4O6 and a molecular weight of 554.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
• PubChem CID: 73340536
• Molecular Formula: C28H28F2N4O6
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
• SMILES: C=CCN1C(=O)C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2N(CC(=O)Nc2ccc(F)cc2F)C1=O
• InChI: InChI=1S/C28H28F2N4O6/c1-2-9-33-27(37)19-6-4-17(26(36)31-13-16-3-8-23-24(10-16)40-15-39-23)11-22(19)34(28(33)38)14-25(35)32-21-7-5-18(29)12-20(21)30/h2-3,5,7-8,10,12,17,19,22H,1,4,6,9,11,13-15H2,(H,31,36)(H,32,35)
• InChIKey: RSWBXVYFILCXJE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide (CID 73340536) is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide is C=CCN1C(=O)C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2N(CC(=O)Nc2ccc(F)cc2F)C1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The InChIKey is RSWBXVYFILCXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O6/c1-2-9-33-27(37)19-6-4-17(26(36)31-13-16-3-8-23-24(10-16)40-15-39-23)11-22(19)34(28(33)38)14-25(35)32-21-7-5-18(29)12-20(21)30/h2-3,5,7-8,10,12,17,19,22H,1,4,6,9,11,13-15H2,(H,31,36)(H,32,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide is sourced from PubChem (CID 73340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).