methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C28H24FN3O5 — CID 20748744

About methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 20748744) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
• PubChem CID: 20748744
• Molecular Formula: C28H24FN3O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.17
• IUPAC Name: methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(Cc2ccc(OCc3cc(-c4ccncc4)nc4ccccc34)c(F)c2)CC1C(=O)NO
• InChI: InChI=1S/C28H24FN3O5/c1-36-27(34)28(15-21(28)26(33)32-35)14-17-6-7-25(22(29)12-17)37-16-19-13-24(18-8-10-30-11-9-18)31-23-5-3-2-4-20(19)23/h2-13,21,35H,14-16H2,1H3,(H,32,33)
• InChIKey: FZEMAIXDZDRNSX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 20748744) is methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)C1(Cc2ccc(OCc3cc(-c4ccncc4)nc4ccccc34)c(F)c2)CC1C(=O)NO.

What is the InChIKey of methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The InChIKey is FZEMAIXDZDRNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-36-27(34)28(15-21(28)26(33)32-35)14-17-6-7-25(22(29)12-17)37-16-19-13-24(18-8-10-30-11-9-18)31-23-5-3-2-4-20(19)23/h2-13,21,35H,14-16H2,1H3,(H,32,33).

What are the key properties of methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20748744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).