4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one

C26H26FN3O3 — CID 121415407

IUPAC4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one
SMILESO=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C26H26FN3O3/c27-20-6-5-18-7-9-28-26(23(18)17-20)30-13-11-29(12-14-30)10-8-21(31)15-19-16-25(32)33-24-4-2-1-3-22(19)24/h1-7,9,16-17,21,31H,8,10-15H2
InChIKeyMELNHVXWRBLZRI-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.60
Rot. Bonds6

About 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one

4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one (PubChem CID 121415407) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one.

Molecular Properties

Compound Name4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one
PubChem CID121415407
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one
SMILESO=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C26H26FN3O3/c27-20-6-5-18-7-9-28-26(23(18)17-20)30-13-11-29(12-14-30)10-8-21(31)15-19-16-25(32)33-24-4-2-1-3-22(19)24/h1-7,9,16-17,21,31H,8,10-15H2
InChIKeyMELNHVXWRBLZRI-UHFFFAOYSA-N
XLogP3.60
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one?
The IUPAC name of 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one (CID 121415407) is 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one.
What is the SMILES notation for 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one?
The canonical SMILES for 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one is O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one?
The InChIKey is MELNHVXWRBLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-20-6-5-18-7-9-28-26(23(18)17-20)30-13-11-29(12-14-30)10-8-21(31)15-19-16-25(32)33-24-4-2-1-3-22(19)24/h1-7,9,16-17,21,31H,8,10-15H2.
What are the key properties of 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one?
4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one is sourced from PubChem (CID 121415407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).