methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate

C17H13BrFN3O2 — CID 71513527

IUPACmethyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NCc1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-24-17(23)15-14(21-9-10-4-6-11(19)7-5-10)13-12(16(18)22-15)3-2-8-20-13/h2-8,21H,9H2,1H3
InChIKeyMJMQUOHJZICGJA-UHFFFAOYSA-N
MW390.21 g/mol
LogP3.93
Rot. Bonds4

About methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate

methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate (PubChem CID 71513527) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate
PubChem CID71513527
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Namemethyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NCc1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-24-17(23)15-14(21-9-10-4-6-11(19)7-5-10)13-12(16(18)22-15)3-2-8-20-13/h2-8,21H,9H2,1H3
InChIKeyMJMQUOHJZICGJA-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate (CID 71513527) is methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(Br)c2cccnc2c1NCc1ccc(F)cc1.
What is the InChIKey of methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate?
The InChIKey is MJMQUOHJZICGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c1-24-17(23)15-14(21-9-10-4-6-11(19)7-5-10)13-12(16(18)22-15)3-2-8-20-13/h2-8,21H,9H2,1H3.
What are the key properties of methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate?
methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate has a molecular weight of 390.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 71513527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).