4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one

C26H27FN4O2 — CID 121417654

IUPAC4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one
SMILESCc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12
InChIInChI=1S/C26H27FN4O2/c1-18-4-2-5-23-25(18)22(17-24(32)33-23)28-9-3-11-30-12-14-31(15-13-30)26-21-16-20(27)7-6-19(21)8-10-29-26/h2,4-8,10,16-17,28H,3,9,11-15H2,1H3
InChIKeyMOQSLLNESBXLIJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.41
Rot. Bonds6

About 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one

4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one (PubChem CID 121417654) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one
PubChem CID121417654
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one
SMILESCc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12
InChIInChI=1S/C26H27FN4O2/c1-18-4-2-5-23-25(18)22(17-24(32)33-23)28-9-3-11-30-12-14-31(15-13-30)26-21-16-20(27)7-6-19(21)8-10-29-26/h2,4-8,10,16-17,28H,3,9,11-15H2,1H3
InChIKeyMOQSLLNESBXLIJ-UHFFFAOYSA-N
XLogP4.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one?
The IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one (CID 121417654) is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one.
What is the SMILES notation for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one?
The canonical SMILES for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one is Cc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12.
What is the InChIKey of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one?
The InChIKey is MOQSLLNESBXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-4-2-5-23-25(18)22(17-24(32)33-23)28-9-3-11-30-12-14-31(15-13-30)26-21-16-20(27)7-6-19(21)8-10-29-26/h2,4-8,10,16-17,28H,3,9,11-15H2,1H3.
What are the key properties of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one?
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one is sourced from PubChem (CID 121417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).