(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H28FN3O2 — CID 71023027

IUPAC(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCc2cc(C(=O)N3CCCC3N3CCCC3)ccc2C1
InChIInChI=1S/C25H28FN3O2/c26-22-6-3-5-19(16-22)24(30)28-14-10-18-15-20(8-9-21(18)17-28)25(31)29-13-4-7-23(29)27-11-1-2-12-27/h3,5-6,8-9,15-16,23H,1-2,4,7,10-14,17H2
InChIKeyUIANUCFRXXZTRM-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.68
Rot. Bonds3

About (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71023027) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID71023027
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCc2cc(C(=O)N3CCCC3N3CCCC3)ccc2C1
InChIInChI=1S/C25H28FN3O2/c26-22-6-3-5-19(16-22)24(30)28-14-10-18-15-20(8-9-21(18)17-28)25(31)29-13-4-7-23(29)27-11-1-2-12-27/h3,5-6,8-9,15-16,23H,1-2,4,7,10-14,17H2
InChIKeyUIANUCFRXXZTRM-UHFFFAOYSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71023027) is (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc(F)c1)N1CCc2cc(C(=O)N3CCCC3N3CCCC3)ccc2C1.
What is the InChIKey of (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UIANUCFRXXZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-22-6-3-5-19(16-22)24(30)28-14-10-18-15-20(8-9-21(18)17-28)25(31)29-13-4-7-23(29)27-11-1-2-12-27/h3,5-6,8-9,15-16,23H,1-2,4,7,10-14,17H2.
What are the key properties of (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[6-(2-pyrrolidin-1-ylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71023027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).