[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

C21H23FN2O — CID 125129968

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H23FN2O/c22-19-7-3-6-17(14-19)21(25)23-12-9-20(10-13-23)24-11-8-16-4-1-2-5-18(16)15-24/h1-7,14,20H,8-13,15H2
InChIKeyYTISJOGWBJNHGD-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.49
Rot. Bonds2

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 125129968) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID125129968
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H23FN2O/c22-19-7-3-6-17(14-19)21(25)23-12-9-20(10-13-23)24-11-8-16-4-1-2-5-18(16)15-24/h1-7,14,20H,8-13,15H2
InChIKeyYTISJOGWBJNHGD-UHFFFAOYSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 56909441
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-[1-(3-fluorobenzoyl)piperidin-4-yl]pyrrolidine-2,5-dione
CID 113083054
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110399802
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
3-[1-(3-fluorobenzoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710657
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (CID 125129968) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is YTISJOGWBJNHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-7-3-6-17(14-19)21(25)23-12-9-20(10-13-23)24-11-8-16-4-1-2-5-18(16)15-24/h1-7,14,20H,8-13,15H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 338.43 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 125129968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).