(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone

C23H22F2N2O2 — CID 110221278

IUPAC(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2cnc(C3CCCN(C(=O)c4cc(F)cc(F)c4)C3)cc2c1C
InChIInChI=1S/C23H22F2N2O2/c1-14-20-11-21(26-12-15(20)5-6-22(14)29-2)16-4-3-7-27(13-16)23(28)17-8-18(24)10-19(25)9-17/h5-6,8-12,16H,3-4,7,13H2,1-2H3
InChIKeyRGSGPWADMSLIGW-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.85
Rot. Bonds3

About (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone

(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone (PubChem CID 110221278) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
PubChem CID110221278
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2cnc(C3CCCN(C(=O)c4cc(F)cc(F)c4)C3)cc2c1C
InChIInChI=1S/C23H22F2N2O2/c1-14-20-11-21(26-12-15(20)5-6-22(14)29-2)16-4-3-7-27(13-16)23(28)17-8-18(24)10-19(25)9-17/h5-6,8-12,16H,3-4,7,13H2,1-2H3
InChIKeyRGSGPWADMSLIGW-UHFFFAOYSA-N
XLogP4.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221285
2-(3-fluorophenyl)-1-[(3R)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]ethanone
CID 92606292
[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone
CID 95849481
(3,5-dimethoxy-4-methylphenyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514461
(3,5-difluorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125011983
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
6-methoxy-5-methyl-3-piperidin-4-ylisoquinoline;dihydrochloride
CID 44596838
(5-fluoro-2-methoxyphenyl)-[(3S)-3-pyrazin-2-ylpiperidin-1-yl]methanone
CID 125003943
(3,5-dimethoxy-4-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493630
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
CID 92598369

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone (CID 110221278) is (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone is COc1ccc2cnc(C3CCCN(C(=O)c4cc(F)cc(F)c4)C3)cc2c1C.
What is the InChIKey of (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone?
The InChIKey is RGSGPWADMSLIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-14-20-11-21(26-12-15(20)5-6-22(14)29-2)16-4-3-7-27(13-16)23(28)17-8-18(24)10-19(25)9-17/h5-6,8-12,16H,3-4,7,13H2,1-2H3.
What are the key properties of (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone?
(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone has a molecular weight of 396.44 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).