2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C28H28F2N2O — CID 19440016

IUPAC2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C28H28F2N2O/c29-23-11-7-21(8-12-23)27(22-9-13-24(30)14-10-22)28(33)32-18-15-20-5-1-2-6-25(20)26(32)19-31-16-3-4-17-31/h1-2,5-14,26-27H,3-4,15-19H2
InChIKeyGPZOJBQHNQTKMY-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.32
Rot. Bonds5

About 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 19440016) has the molecular formula C28H28F2N2O and a molecular weight of 446.54 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID19440016
Molecular FormulaC28H28F2N2O
Molecular Weight446.54 g/mol
Exact Mass446.22
IUPAC Name2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C28H28F2N2O/c29-23-11-7-21(8-12-23)27(22-9-13-24(30)14-10-22)28(33)32-18-15-20-5-1-2-6-25(20)26(32)19-31-16-3-4-17-31/h1-2,5-14,26-27H,3-4,15-19H2
InChIKeyGPZOJBQHNQTKMY-UHFFFAOYSA-N
XLogP5.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 54409754
1-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 10069687
2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 14726045
2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide
CID 57109114
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 19440016) is 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1CN1CCCC1.
What is the InChIKey of 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is GPZOJBQHNQTKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O/c29-23-11-7-21(8-12-23)27(22-9-13-24(30)14-10-22)28(33)32-18-15-20-5-1-2-6-25(20)26(32)19-31-16-3-4-17-31/h1-2,5-14,26-27H,3-4,15-19H2.
What are the key properties of 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 446.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 19440016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).