6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one

C25H24F2N4O2 — CID 121415524

IUPAC6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
SMILESO=c1cc(NCCNC2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C25H24F2N4O2/c26-17-2-1-16-5-8-30-25(20(16)13-17)31-11-6-19(7-12-31)28-9-10-29-22-15-24(32)33-23-4-3-18(27)14-21(22)23/h1-5,8,13-15,19,28-29H,6-7,9-12H2
InChIKeyCMWBNJCMFKOWLQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.29
Rot. Bonds6

About 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one

6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one (PubChem CID 121415524) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one.

Molecular Properties

Compound Name6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
PubChem CID121415524
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
SMILESO=c1cc(NCCNC2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C25H24F2N4O2/c26-17-2-1-16-5-8-30-25(20(16)13-17)31-11-6-19(7-12-31)28-9-10-29-22-15-24(32)33-23-4-3-18(27)14-21(22)23/h1-5,8,13-15,19,28-29H,6-7,9-12H2
InChIKeyCMWBNJCMFKOWLQ-UHFFFAOYSA-N
XLogP4.29
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one?
The IUPAC name of 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one (CID 121415524) is 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one.
What is the SMILES notation for 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one?
The canonical SMILES for 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one is O=c1cc(NCCNC2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1.
What is the InChIKey of 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one?
The InChIKey is CMWBNJCMFKOWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c26-17-2-1-16-5-8-30-25(20(16)13-17)31-11-6-19(7-12-31)28-9-10-29-22-15-24(32)33-23-4-3-18(27)14-21(22)23/h1-5,8,13-15,19,28-29H,6-7,9-12H2.
What are the key properties of 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one?
6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one has a molecular weight of 450.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one is sourced from PubChem (CID 121415524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).