4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde

C14H14ClFN2O2 — CID 121320415

IUPAC4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde
SMILESO=Cc1c(F)cc(Cl)cc1N1CC2CC[C@@H](C1)NC2=O
InChIInChI=1S/C14H14ClFN2O2/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20/h3-4,7-8,10H,1-2,5-6H2,(H,17,20)/t8?,10-/m0/s1
InChIKeyKRIWQUQQLZKQPA-HTLJXXAVSA-N
MW296.73 g/mol
LogP2.01
Rot. Bonds2

About 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde

4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde (PubChem CID 121320415) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde
PubChem CID121320415
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde
SMILESO=Cc1c(F)cc(Cl)cc1N1CC2CC[C@@H](C1)NC2=O
InChIInChI=1S/C14H14ClFN2O2/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20/h3-4,7-8,10H,1-2,5-6H2,(H,17,20)/t8?,10-/m0/s1
InChIKeyKRIWQUQQLZKQPA-HTLJXXAVSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 24882615
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CID 44332811
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CID 7142366
CID 7142366
CID 7142397
CID 7142397
CID 7142423
CID 7142423
CID 137356507
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CID 175493854
CID 175493854
CID 3774388
CID 3774388
CID 24665788
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CID 39354382
CID 39354382

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde?
The IUPAC name of 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde (CID 121320415) is 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde.
What is the SMILES notation for 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde?
The canonical SMILES for 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde is O=Cc1c(F)cc(Cl)cc1N1CC2CC[C@@H](C1)NC2=O.
What is the InChIKey of 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde?
The InChIKey is KRIWQUQQLZKQPA-HTLJXXAVSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20/h3-4,7-8,10H,1-2,5-6H2,(H,17,20)/t8?,10-/m0/s1.
What are the key properties of 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde?
4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde has a molecular weight of 296.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-[(5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde is sourced from PubChem (CID 121320415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).