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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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).