6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde

C16H13ClFN3O3 — CID 165117654

IUPAC6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde
SMILESO=Cc1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C16H13ClFN3O3/c17-14-2-10-8(7-22)3-20-15(12(10)4-19-14)24-9-5-21(6-9)16(23)11-1-13(11)18/h2-4,7,9,11,13H,1,5-6H2/t11-,13+/m1/s1
InChIKeySNTJQBHTIOPQSP-YPMHNXCESA-N
MW349.75 g/mol
LogP2.04
Rot. Bonds4

About 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde

6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde (PubChem CID 165117654) has the molecular formula C16H13ClFN3O3 and a molecular weight of 349.75 g/mol. Its IUPAC name is 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde
PubChem CID165117654
Molecular FormulaC16H13ClFN3O3
Molecular Weight349.75 g/mol
Exact Mass349.06
IUPAC Name6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde
SMILESO=Cc1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C16H13ClFN3O3/c17-14-2-10-8(7-22)3-20-15(12(10)4-19-14)24-9-5-21(6-9)16(23)11-1-13(11)18/h2-4,7,9,11,13H,1,5-6H2/t11-,13+/m1/s1
InChIKeySNTJQBHTIOPQSP-YPMHNXCESA-N
XLogP2.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde?
The IUPAC name of 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde (CID 165117654) is 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde.
What is the SMILES notation for 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde?
The canonical SMILES for 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde is O=Cc1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12.
What is the InChIKey of 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde?
The InChIKey is SNTJQBHTIOPQSP-YPMHNXCESA-N. The full InChI is InChI=1S/C16H13ClFN3O3/c17-14-2-10-8(7-22)3-20-15(12(10)4-19-14)24-9-5-21(6-9)16(23)11-1-13(11)18/h2-4,7,9,11,13H,1,5-6H2/t11-,13+/m1/s1.
What are the key properties of 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde?
6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde has a molecular weight of 349.75 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde is sourced from PubChem (CID 165117654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).