benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate

C23H12F6N2O2 — CID 44605351

IUPACbenzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(-c2ccccc2)n2c1/C(F)=C(F)\C(F)=C(F)/C(F)=C\2F
InChIInChI=1S/C23H12F6N2O2/c24-14-15(25)17(27)20-19(23(32)33-11-12-7-3-1-4-8-12)30-22(13-9-5-2-6-10-13)31(20)21(29)18(28)16(14)26/h1-10H,11H2/b16-14-,17-15-,21-18+
InChIKeySURLYWBLVZXBAN-XWZQOWPISA-N
MW462.35 g/mol
LogP6.74
Rot. Bonds4

About benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate

benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate (PubChem CID 44605351) has the molecular formula C23H12F6N2O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate
PubChem CID44605351
Molecular FormulaC23H12F6N2O2
Molecular Weight462.35 g/mol
Exact Mass462.08
IUPAC Namebenzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(-c2ccccc2)n2c1/C(F)=C(F)\C(F)=C(F)/C(F)=C\2F
InChIInChI=1S/C23H12F6N2O2/c24-14-15(25)17(27)20-19(23(32)33-11-12-7-3-1-4-8-12)30-22(13-9-5-2-6-10-13)31(20)21(29)18(28)16(14)26/h1-10H,11H2/b16-14-,17-15-,21-18+
InChIKeySURLYWBLVZXBAN-XWZQOWPISA-N
XLogP6.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate with MolForge

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Related Compounds

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dibenzyl 5-methyltriazole-2,4-dicarboxylate
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benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
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CID 103114564

Frequently Asked Questions

What is the IUPAC name of benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate?
The IUPAC name of benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate (CID 44605351) is benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate.
What is the SMILES notation for benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate?
The canonical SMILES for benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate is O=C(OCc1ccccc1)c1nc(-c2ccccc2)n2c1/C(F)=C(F)\C(F)=C(F)/C(F)=C\2F.
What is the InChIKey of benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate?
The InChIKey is SURLYWBLVZXBAN-XWZQOWPISA-N. The full InChI is InChI=1S/C23H12F6N2O2/c24-14-15(25)17(27)20-19(23(32)33-11-12-7-3-1-4-8-12)30-22(13-9-5-2-6-10-13)31(20)21(29)18(28)16(14)26/h1-10H,11H2/b16-14-,17-15-,21-18+.
What are the key properties of benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate?
benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5Z,7Z,9Z)-5,6,7,8,9,10-hexafluoro-3-phenylimidazo[1,5-a]azocine-1-carboxylate is sourced from PubChem (CID 44605351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).