1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C22H28FNO3 — CID 75159685

IUPAC1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)(OC1=O)C2(C)C
InChIInChI=1S/C22H28FNO3/c1-20(2)21(3)10-11-22(20,27-19(21)26)18(25)24-12-8-16(9-13-24)14-15-4-6-17(23)7-5-15/h4-7,16H,8-14H2,1-3H3
InChIKeyHKASUASVVKTHTC-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 75159685) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID75159685
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)(OC1=O)C2(C)C
InChIInChI=1S/C22H28FNO3/c1-20(2)21(3)10-11-22(20,27-19(21)26)18(25)24-12-8-16(9-13-24)14-15-4-6-17(23)7-5-15/h4-7,16H,8-14H2,1-3H3
InChIKeyHKASUASVVKTHTC-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 46086874
[4-(aminomethyl)oxan-4-yl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 120930210
4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2974481
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 27161117
1-(4-benzylpiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 108975819
(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 50898108
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120930215
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 84585639

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 75159685) is 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC12CCC(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)(OC1=O)C2(C)C.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is HKASUASVVKTHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-20(2)21(3)10-11-22(20,27-19(21)26)18(25)24-12-8-16(9-13-24)14-15-4-6-17(23)7-5-15/h4-7,16H,8-14H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 373.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 75159685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).