1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine

C25H28FN3O2 — CID 89335373

IUPAC1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N)C2)c(F)c1
InChIInChI=1S/C25H28FN3O2/c1-17-23-6-5-21(31-16-22-3-2-12-30-22)13-18(23)8-11-29(17)20-4-7-25(24(26)14-20)28-10-9-19(27)15-28/h4-8,11,13-14,19,22H,1-3,9-10,12,15-16,27H2/t19?,22-/m1/s1
InChIKeyIGJDHJXATIJOMZ-AVKWCDSFSA-N
MW421.52 g/mol
LogP4.38
Rot. Bonds5

About 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine

1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine (PubChem CID 89335373) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
PubChem CID89335373
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine
SMILESC=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N)C2)c(F)c1
InChIInChI=1S/C25H28FN3O2/c1-17-23-6-5-21(31-16-22-3-2-12-30-22)13-18(23)8-11-29(17)20-4-7-25(24(26)14-20)28-10-9-19(27)15-28/h4-8,11,13-14,19,22H,1-3,9-10,12,15-16,27H2/t19?,22-/m1/s1
InChIKeyIGJDHJXATIJOMZ-AVKWCDSFSA-N
XLogP4.38
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine (CID 89335373) is 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCC(N)C2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is IGJDHJXATIJOMZ-AVKWCDSFSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17-23-6-5-21(31-16-22-3-2-12-30-22)13-18(23)8-11-29(17)20-4-7-25(24(26)14-20)28-10-9-19(27)15-28/h4-8,11,13-14,19,22H,1-3,9-10,12,15-16,27H2/t19?,22-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine?
1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 421.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 89335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).