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;hydrochloride

C29H29ClFIN2O4 — CID 158087857

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;hydrochloride

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;hydrochloride (PubChem CID 158087857) has the molecular formula C29H29ClFIN2O4 and a molecular weight of 650.92 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;hydrochloride.

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;hydrochloride
• PubChem CID: 158087857
• Molecular Formula: C29H29ClFIN2O4
• Molecular Weight: 650.92 g/mol
• Exact Mass: 650.08
• 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;hydrochloride
• SMILES: CNCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O.Cl
• InChI: InChI=1S/C29H28FIN2O4.ClH/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;1H
• InChIKey: OBOJADMAESDGBQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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;hydrochloride?

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;hydrochloride (CID 158087857) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is CNCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O.Cl.

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;hydrochloride?

The InChIKey is OBOJADMAESDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FIN2O4.ClH/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;1H.

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;hydrochloride?

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;hydrochloride has a molecular weight of 650.92 g/mol, XLogP of 5.35, 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;hydrochloride is sourced from PubChem (CID 158087857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).