3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide

C27H22FIN2O4 — CID 149098720

About 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide

3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide (PubChem CID 149098720) has the molecular formula C27H22FIN2O4 and a molecular weight of 584.39 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide
• PubChem CID: 149098720
• Molecular Formula: C27H22FIN2O4
• Molecular Weight: 584.39 g/mol
• Exact Mass: 584.06
• IUPAC Name: 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide
• SMILES: Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(C(N)=O)c3)c2oc1=O
• InChI: InChI=1S/C27H22FIN2O4/c1-13-20(11-15-6-7-18(29)12-21(15)28)23-24(35-27(13)34)22(14(2)31(26(23)33)19-8-9-19)16-4-3-5-17(10-16)25(30)32/h3-7,10,12,19H,8-9,11H2,1-2H3,(H2,30,32)
• InChIKey: QUCQVGNLUYWFNE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 95.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.39
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?

The IUPAC name of 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide (CID 149098720) is 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide.

What is the SMILES notation for 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?

The canonical SMILES for 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide is Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(C(N)=O)c3)c2oc1=O.

What is the InChIKey of 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?

The InChIKey is QUCQVGNLUYWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FIN2O4/c1-13-20(11-15-6-7-18(29)12-21(15)28)23-24(35-27(13)34)22(14(2)31(26(23)33)19-8-9-19)16-4-3-5-17(10-16)25(30)32/h3-7,10,12,19H,8-9,11H2,1-2H3,(H2,30,32).

What are the key properties of 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?

3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide has a molecular weight of 584.39 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide is sourced from PubChem (CID 149098720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).