[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol

C23H28FN5O — CID 123619417

IUPAC[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol
SMILESCN1CCN(CCNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1
InChIInChI=1S/C23H28FN5O/c1-28-9-11-29(12-10-28)8-7-26-23(30)21-15-27-22(25)20-14-17(5-6-19(20)21)16-3-2-4-18(24)13-16/h2-6,13-15,23,26,30H,7-12H2,1H3,(H2,25,27)
InChIKeyHSBMEEJXOGZOFN-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.45
Rot. Bonds6

About [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol

[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol (PubChem CID 123619417) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol.

Molecular Properties

Compound Name[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol
PubChem CID123619417
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol
SMILESCN1CCN(CCNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1
InChIInChI=1S/C23H28FN5O/c1-28-9-11-29(12-10-28)8-7-26-23(30)21-15-27-22(25)20-14-17(5-6-19(20)21)16-3-2-4-18(24)13-16/h2-6,13-15,23,26,30H,7-12H2,1H3,(H2,25,27)
InChIKeyHSBMEEJXOGZOFN-UHFFFAOYSA-N
XLogP2.45
TPSA77.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol?
The IUPAC name of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol (CID 123619417) is [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol.
What is the SMILES notation for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol?
The canonical SMILES for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol is CN1CCN(CCNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1.
What is the InChIKey of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol?
The InChIKey is HSBMEEJXOGZOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-28-9-11-29(12-10-28)8-7-26-23(30)21-15-27-22(25)20-14-17(5-6-19(20)21)16-3-2-4-18(24)13-16/h2-6,13-15,23,26,30H,7-12H2,1H3,(H2,25,27).
What are the key properties of [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol?
[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol has a molecular weight of 409.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol is sourced from PubChem (CID 123619417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).