4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

About 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 157200480) has the molecular formula C29H28FIN2O4 and a molecular weight of 614.46 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name	4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
PubChem CID	157200480
Molecular Formula	C29H28FIN2O4
Molecular Weight	614.46 g/mol
Exact Mass	614.11
IUPAC Name	4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
SMILES	CNCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O
InChI	InChI=1S/C29H28FIN2O4/c1-16(34)12-19-6-5-7-21(13-19)25-18(3)33(11-10-32-4)28(35)26-23(17(2)29(36)37-27(25)26)14-20-8-9-22(31)15-24(20)30/h5-9,13,15,32H,10-12,14H2,1-4H3
InChIKey	FNSRQWLTTYNJOL-UHFFFAOYSA-N
XLogP	4.92
TPSA	81.31 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 157200480) is 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is CNCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O.

What is the InChIKey of 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is FNSRQWLTTYNJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FIN2O4/c1-16(34)12-19-6-5-7-21(13-19)25-18(3)33(11-10-32-4)28(35)26-23(17(2)29(36)37-27(25)26)14-20-8-9-22(31)15-24(20)30/h5-9,13,15,32H,10-12,14H2,1-4H3.

What are the key properties of 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 614.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethyl-6-[2-(methylamino)ethyl]-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 157200480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).