6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one

C24H28FN3O — CID 70811405

IUPAC6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(C5CC5)ccc4C3=O)cc2F)C1
InChIInChI=1S/C24H28FN3O/c1-26(2)20-10-11-27(15-20)23-8-6-19(14-22(23)25)28-12-9-18-13-17(16-3-4-16)5-7-21(18)24(28)29/h5-8,13-14,16,20H,3-4,9-12,15H2,1-2H3/t20-/m1/s1
InChIKeyZZJFZAWCFNXLHY-HXUWFJFHSA-N
MW393.51 g/mol
LogP4.05
Rot. Bonds4

About 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 70811405) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID70811405
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(C5CC5)ccc4C3=O)cc2F)C1
InChIInChI=1S/C24H28FN3O/c1-26(2)20-10-11-27(15-20)23-8-6-19(14-22(23)25)28-12-9-18-13-17(16-3-4-16)5-7-21(18)24(28)29/h5-8,13-14,16,20H,3-4,9-12,15H2,1-2H3/t20-/m1/s1
InChIKeyZZJFZAWCFNXLHY-HXUWFJFHSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 142696792
2-(2-chloroethyl)-4-methoxybenzoyl chloride;2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 161083747
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
CID 70811307
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
tert-butyl N-[[(3R)-1-[2-fluoro-4-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 90808878
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
2-[3-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1-phosphanylidene-3,4-dihydroisoquinolin-6-ol
CID 143525575
2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
CID 143525655
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164395

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one (CID 70811405) is 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one is CN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(C5CC5)ccc4C3=O)cc2F)C1.
What is the InChIKey of 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZZJFZAWCFNXLHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-26(2)20-10-11-27(15-20)23-8-6-19(14-22(23)25)28-12-9-18-13-17(16-3-4-16)5-7-21(18)24(28)29/h5-8,13-14,16,20H,3-4,9-12,15H2,1-2H3/t20-/m1/s1.
What are the key properties of 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 70811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).