9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine

C28H39FN6 — CID 131994265

IUPAC9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine
SMILESCc1cc(-c2cn(CCN3CCC3)c(C3CCN(/C4=N/C=N\CCCCC4C)CC3)n2)ccc1F
InChIInChI=1S/C28H39FN6/c1-21-6-3-4-11-30-20-31-27(21)34-14-9-23(10-15-34)28-32-26(24-7-8-25(29)22(2)18-24)19-35(28)17-16-33-12-5-13-33/h7-8,18-21,23H,3-6,9-17H2,1-2H3/b30-20-,31-27+
InChIKeyRHDCUCOUCUALIV-XVYIENRUSA-N
MW478.66 g/mol
LogP5.13
Rot. Bonds5

About 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine

9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine (PubChem CID 131994265) has the molecular formula C28H39FN6 and a molecular weight of 478.66 g/mol. Its IUPAC name is 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine.

Molecular Properties

Compound Name9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine
PubChem CID131994265
Molecular FormulaC28H39FN6
Molecular Weight478.66 g/mol
Exact Mass478.32
IUPAC Name9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine
SMILESCc1cc(-c2cn(CCN3CCC3)c(C3CCN(/C4=N/C=N\CCCCC4C)CC3)n2)ccc1F
InChIInChI=1S/C28H39FN6/c1-21-6-3-4-11-30-20-31-27(21)34-14-9-23(10-15-34)28-32-26(24-7-8-25(29)22(2)18-24)19-35(28)17-16-33-12-5-13-33/h7-8,18-21,23H,3-6,9-17H2,1-2H3/b30-20-,31-27+
InChIKeyRHDCUCOUCUALIV-XVYIENRUSA-N
XLogP5.13
TPSA49.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine?
The IUPAC name of 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine (CID 131994265) is 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine.
What is the SMILES notation for 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine?
The canonical SMILES for 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine is Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(/C4=N/C=N\CCCCC4C)CC3)n2)ccc1F.
What is the InChIKey of 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine?
The InChIKey is RHDCUCOUCUALIV-XVYIENRUSA-N. The full InChI is InChI=1S/C28H39FN6/c1-21-6-3-4-11-30-20-31-27(21)34-14-9-23(10-15-34)28-32-26(24-7-8-25(29)22(2)18-24)19-35(28)17-16-33-12-5-13-33/h7-8,18-21,23H,3-6,9-17H2,1-2H3/b30-20-,31-27+.
What are the key properties of 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine?
9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine has a molecular weight of 478.66 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine is sourced from PubChem (CID 131994265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).