4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride

C27H24ClFN4O4 — CID 146051491

About 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride

4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 146051491) has the molecular formula C27H24ClFN4O4 and a molecular weight of 522.96 g/mol. Its IUPAC name is 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride
• PubChem CID: 146051491
• Molecular Formula: C27H24ClFN4O4
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.15
• IUPAC Name: 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride
• SMILES: COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)cc13)CCCC2.Cl
• InChI: InChI=1S/C27H23FN4O4.ClH/c1-36-25-9-5-4-8-23(25)31-26-18-6-2-3-7-21(18)30-22-13-11-17(15-19(22)26)29-27(33)16-10-12-20(28)24(14-16)32(34)35;/h4-5,8-15H,2-3,6-7H2,1H3,(H,29,33)(H,30,31);1H
• InChIKey: QAKKXEYEORAZAE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride?

The IUPAC name of 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride (CID 146051491) is 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride.

What is the SMILES notation for 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride?

The canonical SMILES for 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride is COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)cc13)CCCC2.Cl.

What is the InChIKey of 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride?

The InChIKey is QAKKXEYEORAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4.ClH/c1-36-25-9-5-4-8-23(25)31-26-18-6-2-3-7-21(18)30-22-13-11-17(15-19(22)26)29-27(33)16-10-12-20(28)24(14-16)32(34)35;/h4-5,8-15H,2-3,6-7H2,1H3,(H,29,33)(H,30,31);1H.

What are the key properties of 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride?

4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 522.96 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 146051491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).