[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

C15H12BrClFN3O2 — CID 165117482

IUPAC[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1F)N1CC(Oc2ncc(Br)c3cc(Cl)ncc23)C1
InChIInChI=1S/C15H12BrClFN3O2/c16-11-4-20-14(10-3-19-13(17)2-8(10)11)23-7-5-21(6-7)15(22)9-1-12(9)18/h2-4,7,9,12H,1,5-6H2/t9-,12+/m1/s1
InChIKeyKLILKRDNQDDZMM-SKDRFNHKSA-N
MW400.64 g/mol
LogP2.99
Rot. Bonds3

About [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (PubChem CID 165117482) has the molecular formula C15H12BrClFN3O2 and a molecular weight of 400.64 g/mol. Its IUPAC name is [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
PubChem CID165117482
Molecular FormulaC15H12BrClFN3O2
Molecular Weight400.64 g/mol
Exact Mass398.98
IUPAC Name[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1F)N1CC(Oc2ncc(Br)c3cc(Cl)ncc23)C1
InChIInChI=1S/C15H12BrClFN3O2/c16-11-4-20-14(10-3-19-13(17)2-8(10)11)23-7-5-21(6-7)15(22)9-1-12(9)18/h2-4,7,9,12H,1,5-6H2/t9-,12+/m1/s1
InChIKeyKLILKRDNQDDZMM-SKDRFNHKSA-N
XLogP2.99
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (CID 165117482) is [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is O=C([C@@H]1C[C@@H]1F)N1CC(Oc2ncc(Br)c3cc(Cl)ncc23)C1.
What is the InChIKey of [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is KLILKRDNQDDZMM-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H12BrClFN3O2/c16-11-4-20-14(10-3-19-13(17)2-8(10)11)23-7-5-21(6-7)15(22)9-1-12(9)18/h2-4,7,9,12H,1,5-6H2/t9-,12+/m1/s1.
What are the key properties of [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone has a molecular weight of 400.64 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 165117482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).