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

C25H30FN3O2 — CID 24859712

IUPAC6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(OCC5CC5)ccc4C3=O)cc2F)C1
InChIInChI=1S/C25H30FN3O2/c1-27(2)20-10-11-28(15-20)24-8-5-19(14-23(24)26)29-12-9-18-13-21(31-16-17-3-4-17)6-7-22(18)25(29)30/h5-8,13-14,17,20H,3-4,9-12,15-16H2,1-2H3/t20-/m1/s1
InChIKeyGFLHQOQTWACNPF-HXUWFJFHSA-N
MW423.53 g/mol
LogP3.96
Rot. Bonds6

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

6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 24859712) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID24859712
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
SMILESCN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(OCC5CC5)ccc4C3=O)cc2F)C1
InChIInChI=1S/C25H30FN3O2/c1-27(2)20-10-11-28(15-20)24-8-5-19(14-23(24)26)29-12-9-18-13-21(31-16-17-3-4-17)6-7-22(18)25(29)30/h5-8,13-14,17,20H,3-4,9-12,15-16H2,1-2H3/t20-/m1/s1
InChIKeyGFLHQOQTWACNPF-HXUWFJFHSA-N
XLogP3.96
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 70811405
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
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
[(3R)-1-[2-fluoro-4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 142696792
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
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
CID 70811307
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one
CID 68988263

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one (CID 24859712) is 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one is CN(C)[C@@H]1CCN(c2ccc(N3CCc4cc(OCC5CC5)ccc4C3=O)cc2F)C1.
What is the InChIKey of 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GFLHQOQTWACNPF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-27(2)20-10-11-28(15-20)24-8-5-19(14-23(24)26)29-12-9-18-13-21(31-16-17-3-4-17)6-7-22(18)25(29)30/h5-8,13-14,17,20H,3-4,9-12,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one?
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 423.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 24859712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).