benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate

C26H23BrFN3O3 — CID 171085021

About benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate

benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate (PubChem CID 171085021) has the molecular formula C26H23BrFN3O3 and a molecular weight of 524.39 g/mol. Its IUPAC name is benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate
• PubChem CID: 171085021
• Molecular Formula: C26H23BrFN3O3
• Molecular Weight: 524.39 g/mol
• Exact Mass: 523.09
• IUPAC Name: benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate
• SMILES: Cc1cc(Br)nc(C[C@@H](N)COc2ccc3ncc(F)cc3c2C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C26H23BrFN3O3/c1-16-9-20(31-24(27)10-16)12-19(29)15-33-23-8-7-22-21(11-18(28)13-30-22)25(23)26(32)34-14-17-5-3-2-4-6-17/h2-11,13,19H,12,14-15,29H2,1H3/t19-/m1/s1
• InChIKey: SCIMSMOLAQYOIY-LJQANCHMSA-N
• XLogP: 5.15
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate?

The IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate (CID 171085021) is benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate.

What is the SMILES notation for benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate?

The canonical SMILES for benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate is Cc1cc(Br)nc(C[C@@H](N)COc2ccc3ncc(F)cc3c2C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate?

The InChIKey is SCIMSMOLAQYOIY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23BrFN3O3/c1-16-9-20(31-24(27)10-16)12-19(29)15-33-23-8-7-22-21(11-18(28)13-30-22)25(23)26(32)34-14-17-5-3-2-4-6-17/h2-11,13,19H,12,14-15,29H2,1H3/t19-/m1/s1.

What are the key properties of benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate?

benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate has a molecular weight of 524.39 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate is sourced from PubChem (CID 171085021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).