N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide

C18H21FN4O2 — CID 124734264

IUPACN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(-c2ccc(F)cc2)nn1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H21FN4O2/c1-18(2)15(13-8-9-25-16(13)18)22(3)17(24)14-10-23(21-20-14)12-6-4-11(19)5-7-12/h4-7,10,13,15-16H,8-9H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyLZOIAMMVJQGPCI-NUEKZKHPSA-N
MW344.39 g/mol
LogP2.29
Rot. Bonds3

About N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide

N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide (PubChem CID 124734264) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide
PubChem CID124734264
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(-c2ccc(F)cc2)nn1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H21FN4O2/c1-18(2)15(13-8-9-25-16(13)18)22(3)17(24)14-10-23(21-20-14)12-6-4-11(19)5-7-12/h4-7,10,13,15-16H,8-9H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyLZOIAMMVJQGPCI-NUEKZKHPSA-N
XLogP2.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

N-(cyclobutylmethyl)-1-(4-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 45178367
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CID 45899327
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 56794881
5-Azaspiro[3.4]octan-5-yl-[3-(3-fluorophenyl)triazol-4-yl]methanone
CID 136570629
1-(4-fluoro-2-methylphenyl)-N-[(3S)-oxolan-3-yl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 164634047
N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide
CID 164640866
1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide
CID 25459857
1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2R)-oxan-2-yl]ethyl]triazole-4-carboxamide
CID 25459858
N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 42241379
N-(cyclobutylmethyl)-1-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 42241380
1-(2-fluorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 45224295
N-cyclopropyl-N-(oxolan-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide (CID 124734264) is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(-c2ccc(F)cc2)nn1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide?
The InChIKey is LZOIAMMVJQGPCI-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-18(2)15(13-8-9-25-16(13)18)22(3)17(24)14-10-23(21-20-14)12-6-4-11(19)5-7-12/h4-7,10,13,15-16H,8-9H2,1-3H3/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide?
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 124734264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).