2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

C24H30FN5O — CID 59337278

IUPAC2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN5O/c1-14-15-7-19-9-16(14)10-20(8-15)24(19,18-3-5-21(25)6-4-18)11-22(31)30-12-17(13-30)23-26-28-29(2)27-23/h3-6,14-17,19-20H,7-13H2,1-2H3
InChIKeyZVFHHZHAHIYGSM-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59337278) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59337278
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN5O/c1-14-15-7-19-9-16(14)10-20(8-15)24(19,18-3-5-21(25)6-4-18)11-22(31)30-12-17(13-30)23-26-28-29(2)27-23/h3-6,14-17,19-20H,7-13H2,1-2H3
InChIKeyZVFHHZHAHIYGSM-UHFFFAOYSA-N
XLogP3.31
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337341
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
CID 118370587
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
CID 118370549
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337218
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone
CID 59336956
N-(2,2-dimethylpropyl)-2-(6-methyl-2-phenyl-2-adamantyl)acetamide;2-[9-(4-fluorophenyl)-3-methoxy-9-bicyclo[3.3.1]nonanyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-morpholin-4-ylethanone;2-(6-methyl-2-phenyl-2-adamantyl)-N-(pyridin-2-ylmethyl)acetamide
CID 90882576
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59337101

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 59337278) is 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnn(C)n2)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is ZVFHHZHAHIYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-14-15-7-19-9-16(14)10-20(8-15)24(19,18-3-5-21(25)6-4-18)11-22(31)30-12-17(13-30)23-26-28-29(2)27-23/h3-6,14-17,19-20H,7-13H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59337278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).