7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine

C21H22FN3O — CID 138038463

IUPAC7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine
SMILESCN(Cc1ccc(N2CCOCC2)cc1)c1nccc2ccc(F)cc12
InChIInChI=1S/C21H22FN3O/c1-24(21-20-14-18(22)5-4-17(20)8-9-23-21)15-16-2-6-19(7-3-16)25-10-12-26-13-11-25/h2-9,14H,10-13,15H2,1H3
InChIKeyOXIKBSCLOVHORL-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.85
Rot. Bonds4

About 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine

7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine (PubChem CID 138038463) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine
PubChem CID138038463
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine
SMILESCN(Cc1ccc(N2CCOCC2)cc1)c1nccc2ccc(F)cc12
InChIInChI=1S/C21H22FN3O/c1-24(21-20-14-18(22)5-4-17(20)8-9-23-21)15-16-2-6-19(7-3-16)25-10-12-26-13-11-25/h2-9,14H,10-13,15H2,1H3
InChIKeyOXIKBSCLOVHORL-UHFFFAOYSA-N
XLogP3.85
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine?
The IUPAC name of 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine (CID 138038463) is 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine?
The canonical SMILES for 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine is CN(Cc1ccc(N2CCOCC2)cc1)c1nccc2ccc(F)cc12.
What is the InChIKey of 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine?
The InChIKey is OXIKBSCLOVHORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-24(21-20-14-18(22)5-4-17(20)8-9-23-21)15-16-2-6-19(7-3-16)25-10-12-26-13-11-25/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine?
7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine has a molecular weight of 351.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 138038463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).