3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one

C18H18FNO3 — CID 170504794

IUPAC3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C18H18FNO3/c1-12-9-15(8-7-13-5-3-2-4-6-13)23-18(22)16(12)17(21)20-10-14(19)11-20/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyWWULNLDVBNMVOY-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.53
Rot. Bonds4

About 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one

3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170504794) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170504794
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C18H18FNO3/c1-12-9-15(8-7-13-5-3-2-4-6-13)23-18(22)16(12)17(21)20-10-14(19)11-20/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyWWULNLDVBNMVOY-UHFFFAOYSA-N
XLogP2.53
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Cyclopropyl-1-[2-(4-fluorophenyl)ethyl]-1-methylfuro[3,4-c]pyridine-3,4-dione
CID 155384863
3-[(3-fluoro-1-azetidinyl)carbonyl]-6-[2-(4-methoxyphenyl)ethyl]-4-methyl-2H-pyran-2-one
CID 168469075
5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-4-methyl-3',4',5',6'-tetrahydro-2'H,6H-2,4'-bipyran-6-one
CID 169417970
N-[2-(3-fluorophenyl)ethyl]-4-methyl-6-(1-methylbutyl)-2-oxo-2H-pyran-3-carboxamide
CID 169419395
4-methyl-6-(2-phenylethyl)-3-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}-2H-pyran-2-one
CID 170503476
3-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170504135
6-cyclobutyl-3-{[3-(3,5-difluorobenzyl)-1-pyrrolidinyl]carbonyl}-4-methyl-2H-pyran-2-one
CID 170504173
3-{[rel-(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]carbonyl}-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170504419
3-{[rel-(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]carbonyl}-4-methyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 170504930
3-[(3,3-difluoro-1-piperidinyl)carbonyl]-4-methyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 170505486
4-methyl-6-(3-phenylpropyl)-3-{[4-(trifluoromethyl)-1-piperidinyl]carbonyl}-2H-pyran-2-one
CID 170506788
3-[(6,6-difluoro-3-azabicyclo[3.1.0]hex-3-yl)carbonyl]-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170506947

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170504794) is 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CC(F)C1.
What is the InChIKey of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is WWULNLDVBNMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-9-15(8-7-13-5-3-2-4-6-13)23-18(22)16(12)17(21)20-10-14(19)11-20/h2-6,9,14H,7-8,10-11H2,1H3.
What are the key properties of 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 315.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170504794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).