1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone

C23H28FNO2 — CID 98168287

IUPAC1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FNO2/c24-20-3-1-18(2-4-20)19-5-7-25(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,27H,6-15H2/t16-,17-,22?,23?/m1/s1
InChIKeyCLWBOQIJDZBCGB-TWVWUCKLSA-N
MW369.48 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone

1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 98168287) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
PubChem CID98168287
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FNO2/c24-20-3-1-18(2-4-20)19-5-7-25(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,27H,6-15H2/t16-,17-,22?,23?/m1/s1
InChIKeyCLWBOQIJDZBCGB-TWVWUCKLSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone with MolForge

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Related Compounds

2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 56809459
N-(4-fluorophenyl)-2-[4-[2-(3-hydroxy-1-adamantyl)acetyl]piperazin-1-yl]acetamide
CID 24547641
N-(4-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-yl]acetamide
CID 9405187
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95720133
(5R)-5-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97121739
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9152782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone (CID 98168287) is 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The InChIKey is CLWBOQIJDZBCGB-TWVWUCKLSA-N. The full InChI is InChI=1S/C23H28FNO2/c24-20-3-1-18(2-4-20)19-5-7-25(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,27H,6-15H2/t16-,17-,22?,23?/m1/s1.
What are the key properties of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 369.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 98168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).