[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C26H25FN6O — CID 167549383

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESC[C@@H]1C2CC(C2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1CCc1cnc2ccccc2n1
InChIInChI=1S/C26H25FN6O/c1-16-17-12-20(13-17)32(24(16)9-7-19-15-28-22-4-2-3-5-23(22)31-19)26(34)21-14-18(27)6-8-25(21)33-29-10-11-30-33/h2-6,8,10-11,14-17,20,24H,7,9,12-13H2,1H3/t16-,17?,20?,24?/m1/s1
InChIKeyCFCDEHYVAKYDFY-WQJSIHLZSA-N
MW456.53 g/mol
LogP4.22
Rot. Bonds5

About [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 167549383) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
PubChem CID167549383
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESC[C@@H]1C2CC(C2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1CCc1cnc2ccccc2n1
InChIInChI=1S/C26H25FN6O/c1-16-17-12-20(13-17)32(24(16)9-7-19-15-28-22-4-2-3-5-23(22)31-19)26(34)21-14-18(27)6-8-25(21)33-29-10-11-30-33/h2-6,8,10-11,14-17,20,24H,7,9,12-13H2,1H3/t16-,17?,20?,24?/m1/s1
InChIKeyCFCDEHYVAKYDFY-WQJSIHLZSA-N
XLogP4.22
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone with MolForge

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Related Compounds

[(4R)-4-methyl-3-[2-(5-methylpyrazin-2-yl)ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 167582715
[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[2-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 167594745
[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411205
[(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 167642404
[4-(6-fluoroquinoxalin-2-yl)oxy-7-methyl-6-azabicyclo[3.2.1]octan-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145041045
[5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939701
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159408205
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-quinoxalin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939446
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 142536135
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051
[3-(6-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964000

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 167549383) is [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone is C[C@@H]1C2CC(C2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1CCc1cnc2ccccc2n1.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The InChIKey is CFCDEHYVAKYDFY-WQJSIHLZSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-16-17-12-20(13-17)32(24(16)9-7-19-15-28-22-4-2-3-5-23(22)31-19)26(34)21-14-18(27)6-8-25(21)33-29-10-11-30-33/h2-6,8,10-11,14-17,20,24H,7,9,12-13H2,1H3/t16-,17?,20?,24?/m1/s1.
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 456.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-(2-quinoxalin-2-ylethyl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 167549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).