3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C26H24FIN6O5S — CID 166081057

About 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 166081057) has the molecular formula C26H24FIN6O5S and a molecular weight of 678.48 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 166081057
• Molecular Formula: C26H24FIN6O5S
• Molecular Weight: 678.48 g/mol
• Exact Mass: 678.06
• IUPAC Name: 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4c(c3)NS(=O)(=O)NCC4)c12
• InChI: InChI=1S/C26H24FIN6O5S/c1-13-22-21(23(32(2)24(13)35)30-19-8-4-15(28)11-18(19)27)25(36)34(16-6-7-16)26(37)33(22)17-5-3-14-9-10-29-40(38,39)31-20(14)12-17/h3-5,8,11-12,16,29-31H,6-7,9-10H2,1-2H3
• InChIKey: YVODAOFQAFUGDV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 136.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 166081057) is 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4c(c3)NS(=O)(=O)NCC4)c12.

What is the InChIKey of 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The InChIKey is YVODAOFQAFUGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FIN6O5S/c1-13-22-21(23(32(2)24(13)35)30-19-8-4-15(28)11-18(19)27)25(36)34(16-6-7-16)26(37)33(22)17-5-3-14-9-10-29-40(38,39)31-20(14)12-17/h3-5,8,11-12,16,29-31H,6-7,9-10H2,1-2H3.

What are the key properties of 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 678.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-(2,2-dioxo-1,3,4,5-tetrahydro-2λ6,1,3-benzothiadiazepin-8-yl)-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166081057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).