1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol

C23H28F2N2O — CID 122499118

IUPAC1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol
SMILESC=C1/C=C\C=C/CC(C(F)(F)C(O)C23CC4CC(CC(C4)C2)C3)n2cncc21
InChIInChI=1S/C23H28F2N2O/c1-15-5-3-2-4-6-20(27-14-26-13-19(15)27)23(24,25)21(28)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-5,13-14,16-18,20-21,28H,1,6-12H2/b4-2-,5-3-
InChIKeySGVPMXKFAOVCAI-JVLMNHKTSA-N
MW386.49 g/mol
LogP5.17
Rot. Bonds3

About 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol

1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol (PubChem CID 122499118) has the molecular formula C23H28F2N2O and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol
PubChem CID122499118
Molecular FormulaC23H28F2N2O
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol
SMILESC=C1/C=C\C=C/CC(C(F)(F)C(O)C23CC4CC(CC(C4)C2)C3)n2cncc21
InChIInChI=1S/C23H28F2N2O/c1-15-5-3-2-4-6-20(27-14-26-13-19(15)27)23(24,25)21(28)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-5,13-14,16-18,20-21,28H,1,6-12H2/b4-2-,5-3-
InChIKeySGVPMXKFAOVCAI-JVLMNHKTSA-N
XLogP5.17
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol?
The IUPAC name of 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol (CID 122499118) is 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol?
The canonical SMILES for 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol is C=C1/C=C\C=C/CC(C(F)(F)C(O)C23CC4CC(CC(C4)C2)C3)n2cncc21.
What is the InChIKey of 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol?
The InChIKey is SGVPMXKFAOVCAI-JVLMNHKTSA-N. The full InChI is InChI=1S/C23H28F2N2O/c1-15-5-3-2-4-6-20(27-14-26-13-19(15)27)23(24,25)21(28)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-5,13-14,16-18,20-21,28H,1,6-12H2/b4-2-,5-3-.
What are the key properties of 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol?
1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol has a molecular weight of 386.49 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2-difluoro-2-[(7Z,9Z)-11-methylidene-5,6-dihydroimidazo[1,5-a]azonin-5-yl]ethanol is sourced from PubChem (CID 122499118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).