4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one

C25H25FN4O3 — CID 155531127

IUPAC4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one
SMILESO=c1cc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25FN4O3/c26-18-6-5-17-7-8-27-25(21(17)13-18)30-11-9-29(10-12-30)16-19(31)15-28-22-14-24(32)33-23-4-2-1-3-20(22)23/h1-8,13-14,19,28,31H,9-12,15-16H2/t19-/m1/s1
InChIKeySJCCHHKLFODASY-LJQANCHMSA-N
MW448.50 g/mol
LogP3.08
Rot. Bonds6

About 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one

4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one (PubChem CID 155531127) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one
PubChem CID155531127
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one
SMILESO=c1cc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25FN4O3/c26-18-6-5-17-7-8-27-25(21(17)13-18)30-11-9-29(10-12-30)16-19(31)15-28-22-14-24(32)33-23-4-2-1-3-20(22)23/h1-8,13-14,19,28,31H,9-12,15-16H2/t19-/m1/s1
InChIKeySJCCHHKLFODASY-LJQANCHMSA-N
XLogP3.08
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one?
The IUPAC name of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one (CID 155531127) is 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one.
What is the SMILES notation for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one?
The canonical SMILES for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one is O=c1cc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one?
The InChIKey is SJCCHHKLFODASY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-18-6-5-17-7-8-27-25(21(17)13-18)30-11-9-29(10-12-30)16-19(31)15-28-22-14-24(32)33-23-4-2-1-3-20(22)23/h1-8,13-14,19,28,31H,9-12,15-16H2/t19-/m1/s1.
What are the key properties of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one?
4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one has a molecular weight of 448.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one is sourced from PubChem (CID 155531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).