[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

C23H28FN3O — CID 100628268

IUPAC[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESCN(C)c1ccc2c(c1)CN(C(=O)[C@H]1CCCN1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H28FN3O/c1-25(2)21-10-7-18-11-13-27(16-19(18)14-21)23(28)22-4-3-12-26(22)15-17-5-8-20(24)9-6-17/h5-10,14,22H,3-4,11-13,15-16H2,1-2H3/t22-/m1/s1
InChIKeyKGAAIIYGWSTVPZ-JOCHJYFZSA-N
MW381.50 g/mol
LogP3.44
Rot. Bonds4

About [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (PubChem CID 100628268) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
PubChem CID100628268
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESCN(C)c1ccc2c(c1)CN(C(=O)[C@H]1CCCN1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C23H28FN3O/c1-25(2)21-10-7-18-11-13-27(16-19(18)14-21)23(28)22-4-3-12-26(22)15-17-5-8-20(24)9-6-17/h5-10,14,22H,3-4,11-13,15-16H2,1-2H3/t22-/m1/s1
InChIKeyKGAAIIYGWSTVPZ-JOCHJYFZSA-N
XLogP3.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119034389
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119518177
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119636461
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 124779272
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
(3R)-1-[(2R)-1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778435
2-[[1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 154740345
[1-[(4-methoxyphenyl)methyl]azetidin-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146108730
[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612785
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 7397548
[(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45220126

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The IUPAC name of [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (CID 100628268) is [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is CN(C)c1ccc2c(c1)CN(C(=O)[C@H]1CCCN1Cc1ccc(F)cc1)CC2.
What is the InChIKey of [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The InChIKey is KGAAIIYGWSTVPZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-25(2)21-10-7-18-11-13-27(16-19(18)14-21)23(28)22-4-3-12-26(22)15-17-5-8-20(24)9-6-17/h5-10,14,22H,3-4,11-13,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone has a molecular weight of 381.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 100628268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).