[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol

C17H16FN3O — CID 126657980

IUPAC[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol
SMILESCNC(O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C17H16FN3O/c1-20-17(22)15-9-21-16(19)14-8-11(5-6-13(14)15)10-3-2-4-12(18)7-10/h2-9,17,20,22H,1H3,(H2,19,21)
InChIKeyXRTVVLKMHCOEHX-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.83
Rot. Bonds3

About [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol

[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol (PubChem CID 126657980) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol.

Molecular Properties

Compound Name[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol
PubChem CID126657980
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol
SMILESCNC(O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C17H16FN3O/c1-20-17(22)15-9-21-16(19)14-8-11(5-6-13(14)15)10-3-2-4-12(18)7-10/h2-9,17,20,22H,1H3,(H2,19,21)
InChIKeyXRTVVLKMHCOEHX-UHFFFAOYSA-N
XLogP2.83
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol?
The IUPAC name of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol (CID 126657980) is [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol.
What is the SMILES notation for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol?
The canonical SMILES for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol is CNC(O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12.
What is the InChIKey of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol?
The InChIKey is XRTVVLKMHCOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-20-17(22)15-9-21-16(19)14-8-11(5-6-13(14)15)10-3-2-4-12(18)7-10/h2-9,17,20,22H,1H3,(H2,19,21).
What are the key properties of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol?
[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol has a molecular weight of 297.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-(methylamino)methanol is sourced from PubChem (CID 126657980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).