4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one

C42H44Cl3F3N8O5 — CID 158771731

IUPAC4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(c1cc(Cl)cc3[nH]ncc13)C2.O=C1N[C@H]2CC[C@@H]1CNC2.O=Cc1c(F)cc(Cl)cc1F.O=Cc1c(F)cc(Cl)cc1N1C[C@@H]2CC[C@H](C1)C(=O)N2
InChIInChI=1S/C14H14ClFN2O2.C14H15ClN4O.C7H3ClF2O.C7H12N2O/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20;15-9-3-12-11(5-16-18-12)13(4-9)19-6-8-1-2-10(7-19)17-14(8)20;8-4-1-6(9)5(3-11)7(10)2-4;10-7-5-1-2-6(9-7)4-8-3-5/h3-4,7-8,10H,1-2,5-6H2,(H,17,20);3-5,8,10H,1-2,6-7H2,(H,16,18)(H,17,20);1-3H;5-6,8H,1-4H2,(H,9,10)/t2*8-,10+;;5-,6+/m11.1/s1
InChIKeyIPYKOCQUNGOGLF-MMMDQABFSA-N
MW904.22 g/mol
LogP5.85
Rot. Bonds4

About 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one

4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 158771731) has the molecular formula C42H44Cl3F3N8O5 and a molecular weight of 904.22 g/mol. Its IUPAC name is 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID158771731
Molecular FormulaC42H44Cl3F3N8O5
Molecular Weight904.22 g/mol
Exact Mass902.25
IUPAC Name4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1N[C@H]2CC[C@@H]1CN(c1cc(Cl)cc3[nH]ncc13)C2.O=C1N[C@H]2CC[C@@H]1CNC2.O=Cc1c(F)cc(Cl)cc1F.O=Cc1c(F)cc(Cl)cc1N1C[C@@H]2CC[C@H](C1)C(=O)N2
InChIInChI=1S/C14H14ClFN2O2.C14H15ClN4O.C7H3ClF2O.C7H12N2O/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20;15-9-3-12-11(5-16-18-12)13(4-9)19-6-8-1-2-10(7-19)17-14(8)20;8-4-1-6(9)5(3-11)7(10)2-4;10-7-5-1-2-6(9-7)4-8-3-5/h3-4,7-8,10H,1-2,5-6H2,(H,17,20);3-5,8,10H,1-2,6-7H2,(H,16,18)(H,17,20);1-3H;5-6,8H,1-4H2,(H,9,10)/t2*8-,10+;;5-,6+/m11.1/s1
InChIKeyIPYKOCQUNGOGLF-MMMDQABFSA-N
XLogP5.85
TPSA168.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.22
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

6-chloro-4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1H-indazole;N-[[1-(6-chloro-1H-indazol-4-yl)-3-methylazetidin-3-yl]methyl]acetamide;4-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]-N-methylbenzamide;(1R,5S)-6-methyl-3-[6-(trifluoromethyl)-1H-indazol-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 158651246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 158771731) is 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1N[C@H]2CC[C@@H]1CN(c1cc(Cl)cc3[nH]ncc13)C2.O=C1N[C@H]2CC[C@@H]1CNC2.O=Cc1c(F)cc(Cl)cc1F.O=Cc1c(F)cc(Cl)cc1N1C[C@@H]2CC[C@H](C1)C(=O)N2.
What is the InChIKey of 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IPYKOCQUNGOGLF-MMMDQABFSA-N. The full InChI is InChI=1S/C14H14ClFN2O2.C14H15ClN4O.C7H3ClF2O.C7H12N2O/c15-9-3-12(16)11(7-19)13(4-9)18-5-8-1-2-10(6-18)17-14(8)20;15-9-3-12-11(5-16-18-12)13(4-9)19-6-8-1-2-10(7-19)17-14(8)20;8-4-1-6(9)5(3-11)7(10)2-4;10-7-5-1-2-6(9-7)4-8-3-5/h3-4,7-8,10H,1-2,5-6H2,(H,17,20);3-5,8,10H,1-2,6-7H2,(H,16,18)(H,17,20);1-3H;5-6,8H,1-4H2,(H,9,10)/t2*8-,10+;;5-,6+/m11.1/s1.
What are the key properties of 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one?
4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 904.22 g/mol, XLogP of 5.85, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-fluoro-6-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]benzaldehyde;(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one;(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 158771731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).